ethyl 2-[(3S)-3-aminopyrrolidin-1-yl]pyrimidine-5-carboxylate;ethyl 4-chloro-2-methylsulfanylpyrimidine-5-carboxylate;ethyl 2-methylsulfanylpyrimidine-5-carboxylate;ethyl 2-methylsulfonylpyrimidine-5-carboxylate;2-methoxyethyl N-[(3S)-1-[5-[(2-aminophenyl)carbamoyl]pyrimidin-2-yl]pyrrolidin-3-yl]carbamate;(3S)-pyrrolidin-3-amine

C58H79ClN18O14S3 — CID 162020367

IUPACethyl 2-[(3S)-3-aminopyrrolidin-1-yl]pyrimidine-5-carboxylate;ethyl 4-chloro-2-methylsulfanylpyrimidine-5-carboxylate;ethyl 2-methylsulfanylpyrimidine-5-carboxylate;ethyl 2-methylsulfonylpyrimidine-5-carboxylate;2-methoxyethyl N-[(3S)-1-[5-[(2-aminophenyl)carbamoyl]pyrimidin-2-yl]pyrrolidin-3-yl]carbamate;(3S)-pyrrolidin-3-amine
SMILESCCOC(=O)c1cnc(N2CC[C@H](N)C2)nc1.CCOC(=O)c1cnc(S(C)(=O)=O)nc1.CCOC(=O)c1cnc(SC)nc1.CCOC(=O)c1cnc(SC)nc1Cl.COCCOC(=O)N[C@H]1CCN(c2ncc(C(=O)Nc3ccccc3N)cn2)C1.N[C@H]1CCNC1
InChIInChI=1S/C19H24N6O4.C11H16N4O2.C8H9ClN2O2S.C8H10N2O4S.C8H10N2O2S.C4H10N2/c1-28-8-9-29-19(27)23-14-6-7-25(12-14)18-21-10-13(11-22-18)17(26)24-16-5-3-2-4-15(16)20;1-2-17-10(16)8-5-13-11(14-6-8)15-4-3-9(12)7-15;1-3-13-7(12)5-4-10-8(14-2)11-6(5)9;1-3-14-7(11)6-4-9-8(10-5-6)15(2,12)13;1-3-12-7(11)6-4-9-8(13-2)10-5-6;5-4-1-2-6-3-4/h2-5,10-11,14H,6-9,12,20H2,1H3,(H,23,27)(H,24,26);5-6,9H,2-4,7,12H2,1H3;4H,3H2,1-2H3;4-5H,3H2,1-2H3;4-5H,3H2,1-2H3;4,6H,1-3,5H2/t14-;9-;;;;4-/m00...0/s1
InChIKeyYURCJNLDNJVXLN-QACILYCZSA-N
MW1384.04 g/mol
LogP4.22
Rot. Bonds19

About ethyl 2-[(3S)-3-aminopyrrolidin-1-yl]pyrimidine-5-carboxylate;ethyl 4-chloro-2-methylsulfanylpyrimidine-5-carboxylate;ethyl 2-methylsulfanylpyrimidine-5-carboxylate;ethyl 2-methylsulfonylpyrimidine-5-carboxylate;2-methoxyethyl N-[(3S)-1-[5-[(2-aminophenyl)carbamoyl]pyrimidin-2-yl]pyrrolidin-3-yl]carbamate;(3S)-pyrrolidin-3-amine

ethyl 2-[(3S)-3-aminopyrrolidin-1-yl]pyrimidine-5-carboxylate;ethyl 4-chloro-2-methylsulfanylpyrimidine-5-carboxylate;ethyl 2-methylsulfanylpyrimidine-5-carboxylate;ethyl 2-methylsulfonylpyrimidine-5-carboxylate;2-methoxyethyl N-[(3S)-1-[5-[(2-aminophenyl)carbamoyl]pyrimidin-2-yl]pyrrolidin-3-yl]carbamate;(3S)-pyrrolidin-3-amine (PubChem CID 162020367) has the molecular formula C58H79ClN18O14S3 and a molecular weight of 1384.04 g/mol. Its IUPAC name is ethyl 2-[(3S)-3-aminopyrrolidin-1-yl]pyrimidine-5-carboxylate;ethyl 4-chloro-2-methylsulfanylpyrimidine-5-carboxylate;ethyl 2-methylsulfanylpyrimidine-5-carboxylate;ethyl 2-methylsulfonylpyrimidine-5-carboxylate;2-methoxyethyl N-[(3S)-1-[5-[(2-aminophenyl)carbamoyl]pyrimidin-2-yl]pyrrolidin-3-yl]carbamate;(3S)-pyrrolidin-3-amine.

Molecular Properties

Compound Nameethyl 2-[(3S)-3-aminopyrrolidin-1-yl]pyrimidine-5-carboxylate;ethyl 4-chloro-2-methylsulfanylpyrimidine-5-carboxylate;ethyl 2-methylsulfanylpyrimidine-5-carboxylate;ethyl 2-methylsulfonylpyrimidine-5-carboxylate;2-methoxyethyl N-[(3S)-1-[5-[(2-aminophenyl)carbamoyl]pyrimidin-2-yl]pyrrolidin-3-yl]carbamate;(3S)-pyrrolidin-3-amine
PubChem CID162020367
Molecular FormulaC58H79ClN18O14S3
Molecular Weight1384.04 g/mol
Exact Mass1382.49
IUPAC Nameethyl 2-[(3S)-3-aminopyrrolidin-1-yl]pyrimidine-5-carboxylate;ethyl 4-chloro-2-methylsulfanylpyrimidine-5-carboxylate;ethyl 2-methylsulfanylpyrimidine-5-carboxylate;ethyl 2-methylsulfonylpyrimidine-5-carboxylate;2-methoxyethyl N-[(3S)-1-[5-[(2-aminophenyl)carbamoyl]pyrimidin-2-yl]pyrrolidin-3-yl]carbamate;(3S)-pyrrolidin-3-amine
SMILESCCOC(=O)c1cnc(N2CC[C@H](N)C2)nc1.CCOC(=O)c1cnc(S(C)(=O)=O)nc1.CCOC(=O)c1cnc(SC)nc1.CCOC(=O)c1cnc(SC)nc1Cl.COCCOC(=O)N[C@H]1CCN(c2ncc(C(=O)Nc3ccccc3N)cn2)C1.N[C@H]1CCNC1
InChIInChI=1S/C19H24N6O4.C11H16N4O2.C8H9ClN2O2S.C8H10N2O4S.C8H10N2O2S.C4H10N2/c1-28-8-9-29-19(27)23-14-6-7-25(12-14)18-21-10-13(11-22-18)17(26)24-16-5-3-2-4-15(16)20;1-2-17-10(16)8-5-13-11(14-6-8)15-4-3-9(12)7-15;1-3-13-7(12)5-4-10-8(14-2)11-6(5)9;1-3-14-7(11)6-4-9-8(10-5-6)15(2,12)13;1-3-12-7(11)6-4-9-8(13-2)10-5-6;5-4-1-2-6-3-4/h2-5,10-11,14H,6-9,12,20H2,1H3,(H,23,27)(H,24,26);5-6,9H,2-4,7,12H2,1H3;4H,3H2,1-2H3;4-5H,3H2,1-2H3;4-5H,3H2,1-2H3;4,6H,1-3,5H2/t14-;9-;;;;4-/m00...0/s1
InChIKeyYURCJNLDNJVXLN-QACILYCZSA-N
XLogP4.22
TPSA441.47 Ų
H-Bond Donors6
H-Bond Acceptors32
Rotatable Bonds19
Heavy Atoms94
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001384.04
LogP ≤ 54.22
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1032

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze ethyl 2-[(3S)-3-aminopyrrolidin-1-yl]pyrimidine-5-carboxylate;ethyl 4-chloro-2-methylsulfanylpyrimidine-5-carboxylate;ethyl 2-methylsulfanylpyrimidine-5-carboxylate;ethyl 2-methylsulfonylpyrimidine-5-carboxylate;2-methoxyethyl N-[(3S)-1-[5-[(2-aminophenyl)carbamoyl]pyrimidin-2-yl]pyrrolidin-3-yl]carbamate;(3S)-pyrrolidin-3-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

deuterioethane;ethyl 2-[(3S)-3-aminopyrrolidin-1-yl]pyrimidine-5-carboxylate;ethyl 4-chloro-2-methylpyrimidine-5-carboxylate;ethyl 2-methylpyrimidine-5-carboxylate;ethyl 2-methylsulfonylpyrimidine-5-carboxylate;methane;propyl N-[(3S)-1-[5-[2-(2-aminophenyl)acetyl]pyrimidin-2-yl]pyrrolidin-3-yl]carbamate;(3S)-pyrrolidin-3-amine
CID 157847102
sodium;tert-butyl N-[(1S,2R)-2-aminocyclohexyl]carbamate;tert-butyl N-[(1S,2R)-2-[[5-carbamoyl-4-[3-(triazol-2-yl)anilino]pyrimidin-2-yl]amino]cyclohexyl]carbamate;carbanide;ethanol;ethyl 4-chloro-2-methylsulfanylpyrimidine-5-carboxylate;ethyl 2-methylsulfanyl-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxylate;methane;bis(2-methylsulfanyl-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide);2-methylsulfinyl-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide;2-methylsulfonyl-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide;3-(triazol-2-yl)aniline
CID 158204906

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3S)-3-aminopyrrolidin-1-yl]pyrimidine-5-carboxylate;ethyl 4-chloro-2-methylsulfanylpyrimidine-5-carboxylate;ethyl 2-methylsulfanylpyrimidine-5-carboxylate;ethyl 2-methylsulfonylpyrimidine-5-carboxylate;2-methoxyethyl N-[(3S)-1-[5-[(2-aminophenyl)carbamoyl]pyrimidin-2-yl]pyrrolidin-3-yl]carbamate;(3S)-pyrrolidin-3-amine?
The IUPAC name of ethyl 2-[(3S)-3-aminopyrrolidin-1-yl]pyrimidine-5-carboxylate;ethyl 4-chloro-2-methylsulfanylpyrimidine-5-carboxylate;ethyl 2-methylsulfanylpyrimidine-5-carboxylate;ethyl 2-methylsulfonylpyrimidine-5-carboxylate;2-methoxyethyl N-[(3S)-1-[5-[(2-aminophenyl)carbamoyl]pyrimidin-2-yl]pyrrolidin-3-yl]carbamate;(3S)-pyrrolidin-3-amine (CID 162020367) is ethyl 2-[(3S)-3-aminopyrrolidin-1-yl]pyrimidine-5-carboxylate;ethyl 4-chloro-2-methylsulfanylpyrimidine-5-carboxylate;ethyl 2-methylsulfanylpyrimidine-5-carboxylate;ethyl 2-methylsulfonylpyrimidine-5-carboxylate;2-methoxyethyl N-[(3S)-1-[5-[(2-aminophenyl)carbamoyl]pyrimidin-2-yl]pyrrolidin-3-yl]carbamate;(3S)-pyrrolidin-3-amine.
What is the SMILES notation for ethyl 2-[(3S)-3-aminopyrrolidin-1-yl]pyrimidine-5-carboxylate;ethyl 4-chloro-2-methylsulfanylpyrimidine-5-carboxylate;ethyl 2-methylsulfanylpyrimidine-5-carboxylate;ethyl 2-methylsulfonylpyrimidine-5-carboxylate;2-methoxyethyl N-[(3S)-1-[5-[(2-aminophenyl)carbamoyl]pyrimidin-2-yl]pyrrolidin-3-yl]carbamate;(3S)-pyrrolidin-3-amine?
The canonical SMILES for ethyl 2-[(3S)-3-aminopyrrolidin-1-yl]pyrimidine-5-carboxylate;ethyl 4-chloro-2-methylsulfanylpyrimidine-5-carboxylate;ethyl 2-methylsulfanylpyrimidine-5-carboxylate;ethyl 2-methylsulfonylpyrimidine-5-carboxylate;2-methoxyethyl N-[(3S)-1-[5-[(2-aminophenyl)carbamoyl]pyrimidin-2-yl]pyrrolidin-3-yl]carbamate;(3S)-pyrrolidin-3-amine is CCOC(=O)c1cnc(N2CC[C@H](N)C2)nc1.CCOC(=O)c1cnc(S(C)(=O)=O)nc1.CCOC(=O)c1cnc(SC)nc1.CCOC(=O)c1cnc(SC)nc1Cl.COCCOC(=O)N[C@H]1CCN(c2ncc(C(=O)Nc3ccccc3N)cn2)C1.N[C@H]1CCNC1.
What is the InChIKey of ethyl 2-[(3S)-3-aminopyrrolidin-1-yl]pyrimidine-5-carboxylate;ethyl 4-chloro-2-methylsulfanylpyrimidine-5-carboxylate;ethyl 2-methylsulfanylpyrimidine-5-carboxylate;ethyl 2-methylsulfonylpyrimidine-5-carboxylate;2-methoxyethyl N-[(3S)-1-[5-[(2-aminophenyl)carbamoyl]pyrimidin-2-yl]pyrrolidin-3-yl]carbamate;(3S)-pyrrolidin-3-amine?
The InChIKey is YURCJNLDNJVXLN-QACILYCZSA-N. The full InChI is InChI=1S/C19H24N6O4.C11H16N4O2.C8H9ClN2O2S.C8H10N2O4S.C8H10N2O2S.C4H10N2/c1-28-8-9-29-19(27)23-14-6-7-25(12-14)18-21-10-13(11-22-18)17(26)24-16-5-3-2-4-15(16)20;1-2-17-10(16)8-5-13-11(14-6-8)15-4-3-9(12)7-15;1-3-13-7(12)5-4-10-8(14-2)11-6(5)9;1-3-14-7(11)6-4-9-8(10-5-6)15(2,12)13;1-3-12-7(11)6-4-9-8(13-2)10-5-6;5-4-1-2-6-3-4/h2-5,10-11,14H,6-9,12,20H2,1H3,(H,23,27)(H,24,26);5-6,9H,2-4,7,12H2,1H3;4H,3H2,1-2H3;4-5H,3H2,1-2H3;4-5H,3H2,1-2H3;4,6H,1-3,5H2/t14-;9-;;;;4-/m00...0/s1.
What are the key properties of ethyl 2-[(3S)-3-aminopyrrolidin-1-yl]pyrimidine-5-carboxylate;ethyl 4-chloro-2-methylsulfanylpyrimidine-5-carboxylate;ethyl 2-methylsulfanylpyrimidine-5-carboxylate;ethyl 2-methylsulfonylpyrimidine-5-carboxylate;2-methoxyethyl N-[(3S)-1-[5-[(2-aminophenyl)carbamoyl]pyrimidin-2-yl]pyrrolidin-3-yl]carbamate;(3S)-pyrrolidin-3-amine?
ethyl 2-[(3S)-3-aminopyrrolidin-1-yl]pyrimidine-5-carboxylate;ethyl 4-chloro-2-methylsulfanylpyrimidine-5-carboxylate;ethyl 2-methylsulfanylpyrimidine-5-carboxylate;ethyl 2-methylsulfonylpyrimidine-5-carboxylate;2-methoxyethyl N-[(3S)-1-[5-[(2-aminophenyl)carbamoyl]pyrimidin-2-yl]pyrrolidin-3-yl]carbamate;(3S)-pyrrolidin-3-amine has a molecular weight of 1384.04 g/mol, XLogP of 4.22, 19 rotatable bonds, 6 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3S)-3-aminopyrrolidin-1-yl]pyrimidine-5-carboxylate;ethyl 4-chloro-2-methylsulfanylpyrimidine-5-carboxylate;ethyl 2-methylsulfanylpyrimidine-5-carboxylate;ethyl 2-methylsulfonylpyrimidine-5-carboxylate;2-methoxyethyl N-[(3S)-1-[5-[(2-aminophenyl)carbamoyl]pyrimidin-2-yl]pyrrolidin-3-yl]carbamate;(3S)-pyrrolidin-3-amine is sourced from PubChem (CID 162020367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).