tert-butyl 3-[(6-amino-5-propanimidoylpyrimidin-4-yl)amino]pyrrolidine-1-carboxylate

C16H26N6O2 — CID 123192941

IUPACtert-butyl 3-[(6-amino-5-propanimidoylpyrimidin-4-yl)amino]pyrrolidine-1-carboxylate
SMILES[H]/N=C(\CC)c1c(N)ncnc1NC1CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C16H26N6O2/c1-5-11(17)12-13(18)19-9-20-14(12)21-10-6-7-22(8-10)15(23)24-16(2,3)4/h9-10,17H,5-8H2,1-4H3,(H3,18,19,20,21)/b17-11+
InChIKeyYKBKALMLTUGNNP-GZTJUZNOSA-N
MW334.42 g/mol
LogP2.26
Rot. Bonds4

About tert-butyl 3-[(6-amino-5-propanimidoylpyrimidin-4-yl)amino]pyrrolidine-1-carboxylate

tert-butyl 3-[(6-amino-5-propanimidoylpyrimidin-4-yl)amino]pyrrolidine-1-carboxylate (PubChem CID 123192941) has the molecular formula C16H26N6O2 and a molecular weight of 334.42 g/mol. Its IUPAC name is tert-butyl 3-[(6-amino-5-propanimidoylpyrimidin-4-yl)amino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(6-amino-5-propanimidoylpyrimidin-4-yl)amino]pyrrolidine-1-carboxylate
PubChem CID123192941
Molecular FormulaC16H26N6O2
Molecular Weight334.42 g/mol
Exact Mass334.21
IUPAC Nametert-butyl 3-[(6-amino-5-propanimidoylpyrimidin-4-yl)amino]pyrrolidine-1-carboxylate
SMILES[H]/N=C(\CC)c1c(N)ncnc1NC1CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C16H26N6O2/c1-5-11(17)12-13(18)19-9-20-14(12)21-10-6-7-22(8-10)15(23)24-16(2,3)4/h9-10,17H,5-8H2,1-4H3,(H3,18,19,20,21)/b17-11+
InChIKeyYKBKALMLTUGNNP-GZTJUZNOSA-N
XLogP2.26
TPSA117.22 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 52.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

Tert-butyl (S)-3-((5,6,7,8-tetrahydropyrido[4,3-D]pyrimidin-4-YL)amino)pyrrolidine-1-carboxylate
CID 57495324
tert-butyl (2R,5S)-4-(2'-fluorospiro[6,7-dihydropyrrolo[2,3-d]pyrimidine-5,1'-cyclopropane]-4-yl)-2,5-dimethylpiperazine-1-carboxylate
CID 176188463
tert-butyl N-[(3R)-1-(6-ethyl-5-fluoropyrimidin-4-yl)pyrrolidin-3-yl]carbamate
CID 133420484
3-{2-[(2-Methyl-5-propylpyrimidin-4-YL)amino]ethyl}-1,3-oxazolidin-2-one
CID 50959546
Tert-butyl 4-[(6-chloro-5-ethanimidoylpyrimidin-4-yl)amino]piperidine-1-carboxylate
CID 58270367
tert-butyl (3S)-3-({5H,6H,7H,8H-pyrido[4,3-d]pyrimidin-4-yl}amino)pyrrolidine-1-carboxylate
CID 66653713
tert-butyl (2S)-2-[[(5-ethylpyrimidin-2-yl)amino]methyl]pyrrolidine-1-carboxylate
CID 67090322
Tert-butyl 2-[[(5-ethylpyrimidin-2-yl)amino]methyl]pyrrolidine-1-carboxylate
CID 67090325
4-(6-Amino-5-cyclopropyl-pyrimidin-4-yl)-piperazine-1-carboxylic acid tert-butyl ester
CID 67538239
4-(5,6,7,8-Tetrahydro-pyrido[2,3-d]pyrimidin-4-yl)-piperazine-1-carboxylic acid tert-butyl ester
CID 67538462
(7S)-4-(7-Methyl-5,6,7,8-tetrahydro-pyrido[2,3-d]pyrimidin-4-yl)-piperazine-1-carboxylic acid tert-butyl ester
CID 67539196
4-(7-Methyl-5,6,7,8-tetrahydro-pyrido[2,3-d]pyrimidin-4-yl)-piperazine-1-carboxylic acid tert-butyl ester
CID 67539197

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(6-amino-5-propanimidoylpyrimidin-4-yl)amino]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[(6-amino-5-propanimidoylpyrimidin-4-yl)amino]pyrrolidine-1-carboxylate (CID 123192941) is tert-butyl 3-[(6-amino-5-propanimidoylpyrimidin-4-yl)amino]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(6-amino-5-propanimidoylpyrimidin-4-yl)amino]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(6-amino-5-propanimidoylpyrimidin-4-yl)amino]pyrrolidine-1-carboxylate is [H]/N=C(\CC)c1c(N)ncnc1NC1CCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-[(6-amino-5-propanimidoylpyrimidin-4-yl)amino]pyrrolidine-1-carboxylate?
The InChIKey is YKBKALMLTUGNNP-GZTJUZNOSA-N. The full InChI is InChI=1S/C16H26N6O2/c1-5-11(17)12-13(18)19-9-20-14(12)21-10-6-7-22(8-10)15(23)24-16(2,3)4/h9-10,17H,5-8H2,1-4H3,(H3,18,19,20,21)/b17-11+.
What are the key properties of tert-butyl 3-[(6-amino-5-propanimidoylpyrimidin-4-yl)amino]pyrrolidine-1-carboxylate?
tert-butyl 3-[(6-amino-5-propanimidoylpyrimidin-4-yl)amino]pyrrolidine-1-carboxylate has a molecular weight of 334.42 g/mol, XLogP of 2.26, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(6-amino-5-propanimidoylpyrimidin-4-yl)amino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 123192941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).