4-amino-2-[(3S)-3-(3-sulfanylpropanoylamino)pyrrolidin-1-yl]pyrimidine-5-carboxamide

C12H18N6O2S — CID 134820921

IUPAC4-amino-2-[(3S)-3-(3-sulfanylpropanoylamino)pyrrolidin-1-yl]pyrimidine-5-carboxamide
SMILESNC(=O)c1cnc(N2CC[C@H](NC(=O)CCS)C2)nc1N
InChIInChI=1S/C12H18N6O2S/c13-10-8(11(14)20)5-15-12(17-10)18-3-1-7(6-18)16-9(19)2-4-21/h5,7,21H,1-4,6H2,(H2,14,20)(H,16,19)(H2,13,15,17)/t7-/m0/s1
InChIKeyFGVUXHUVSOCKQS-ZETCQYMHSA-N
MW310.38 g/mol
LogP-0.83
Rot. Bonds5

About 4-amino-2-[(3S)-3-(3-sulfanylpropanoylamino)pyrrolidin-1-yl]pyrimidine-5-carboxamide

4-amino-2-[(3S)-3-(3-sulfanylpropanoylamino)pyrrolidin-1-yl]pyrimidine-5-carboxamide (PubChem CID 134820921) has the molecular formula C12H18N6O2S and a molecular weight of 310.38 g/mol. Its IUPAC name is 4-amino-2-[(3S)-3-(3-sulfanylpropanoylamino)pyrrolidin-1-yl]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-amino-2-[(3S)-3-(3-sulfanylpropanoylamino)pyrrolidin-1-yl]pyrimidine-5-carboxamide
PubChem CID134820921
Molecular FormulaC12H18N6O2S
Molecular Weight310.38 g/mol
Exact Mass310.12
IUPAC Name4-amino-2-[(3S)-3-(3-sulfanylpropanoylamino)pyrrolidin-1-yl]pyrimidine-5-carboxamide
SMILESNC(=O)c1cnc(N2CC[C@H](NC(=O)CCS)C2)nc1N
InChIInChI=1S/C12H18N6O2S/c13-10-8(11(14)20)5-15-12(17-10)18-3-1-7(6-18)16-9(19)2-4-21/h5,7,21H,1-4,6H2,(H2,14,20)(H,16,19)(H2,13,15,17)/t7-/m0/s1
InChIKeyFGVUXHUVSOCKQS-ZETCQYMHSA-N
XLogP-0.83
TPSA127.23 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.38
LogP ≤ 5-0.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-[3-(methylamino)pyrrolidin-1-yl]pyrimidine-5-carboxamide
CID 175897249
4-amino-2-(4-phenylpiperazin-1-yl)pyrimidine-5-carboxamide
CID 53143912
tert-butyl 3-[(4-amino-5-carbamoylpyrimidin-2-yl)amino]pyrrolidine-1-carboxylate
CID 118043224
3-(2-aminophenyl)-N-[(3S)-1-pyrimidin-2-ylpiperidin-3-yl]propanamide
CID 125118161
3-(2-aminophenyl)-N-(1-pyrimidin-2-ylpiperidin-3-yl)propanamide;dihydrochloride
CID 120612580
3-methylsulfanyl-N-[(3R)-1-pyrimidin-2-ylpiperidin-3-yl]propanamide
CID 42463875
3-methylsulfanyl-N-[(3S)-1-pyrimidin-2-ylpiperidin-3-yl]propanamide
CID 42463878
tert-butyl N-[(3S)-1-[4-(3-bromoanilino)-5-carbamoylpyrimidin-2-yl]piperidin-3-yl]carbamate
CID 155682292
4-amino-N-(4-ethoxyphenyl)-2-(3-methylpiperidin-1-yl)pyrimidine-5-carboxamide
CID 53490819
2,3-dioxo-5-[3-(prop-2-enoylamino)pyrrolidin-1-yl]-1,4-dihydropyrido[3,4-b]pyrazine-8-carboxamide
CID 174240263
3-cyclohexyl-N-[1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]propanamide
CID 121142589
methyl 4-amino-2-piperidin-1-ylpyrimidine-5-carboxylate;hydrochloride
CID 3078702

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[(3S)-3-(3-sulfanylpropanoylamino)pyrrolidin-1-yl]pyrimidine-5-carboxamide?
The IUPAC name of 4-amino-2-[(3S)-3-(3-sulfanylpropanoylamino)pyrrolidin-1-yl]pyrimidine-5-carboxamide (CID 134820921) is 4-amino-2-[(3S)-3-(3-sulfanylpropanoylamino)pyrrolidin-1-yl]pyrimidine-5-carboxamide.
What is the SMILES notation for 4-amino-2-[(3S)-3-(3-sulfanylpropanoylamino)pyrrolidin-1-yl]pyrimidine-5-carboxamide?
The canonical SMILES for 4-amino-2-[(3S)-3-(3-sulfanylpropanoylamino)pyrrolidin-1-yl]pyrimidine-5-carboxamide is NC(=O)c1cnc(N2CC[C@H](NC(=O)CCS)C2)nc1N.
What is the InChIKey of 4-amino-2-[(3S)-3-(3-sulfanylpropanoylamino)pyrrolidin-1-yl]pyrimidine-5-carboxamide?
The InChIKey is FGVUXHUVSOCKQS-ZETCQYMHSA-N. The full InChI is InChI=1S/C12H18N6O2S/c13-10-8(11(14)20)5-15-12(17-10)18-3-1-7(6-18)16-9(19)2-4-21/h5,7,21H,1-4,6H2,(H2,14,20)(H,16,19)(H2,13,15,17)/t7-/m0/s1.
What are the key properties of 4-amino-2-[(3S)-3-(3-sulfanylpropanoylamino)pyrrolidin-1-yl]pyrimidine-5-carboxamide?
4-amino-2-[(3S)-3-(3-sulfanylpropanoylamino)pyrrolidin-1-yl]pyrimidine-5-carboxamide has a molecular weight of 310.38 g/mol, XLogP of -0.83, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[(3S)-3-(3-sulfanylpropanoylamino)pyrrolidin-1-yl]pyrimidine-5-carboxamide is sourced from PubChem (CID 134820921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).