1-(1H-imidazole-2-carbonyl)-4-[4-(methylamino)pyrimidin-2-yl]-1,4-diazepane-6-carboxylic acid

C15H19N7O3 — CID 74251478

IUPAC1-(1H-imidazole-2-carbonyl)-4-[4-(methylamino)pyrimidin-2-yl]-1,4-diazepane-6-carboxylic acid
SMILESCNc1ccnc(N2CCN(C(=O)c3ncc[nH]3)CC(C(=O)O)C2)n1
InChIInChI=1S/C15H19N7O3/c1-16-11-2-3-19-15(20-11)22-7-6-21(8-10(9-22)14(24)25)13(23)12-17-4-5-18-12/h2-5,10H,6-9H2,1H3,(H,17,18)(H,24,25)(H,16,19,20)
InChIKeyNXZRLXAVPKVUOK-UHFFFAOYSA-N
MW345.36 g/mol
LogP-0.10
Rot. Bonds4

About 1-(1H-imidazole-2-carbonyl)-4-[4-(methylamino)pyrimidin-2-yl]-1,4-diazepane-6-carboxylic acid

1-(1H-imidazole-2-carbonyl)-4-[4-(methylamino)pyrimidin-2-yl]-1,4-diazepane-6-carboxylic acid (PubChem CID 74251478) has the molecular formula C15H19N7O3 and a molecular weight of 345.36 g/mol. Its IUPAC name is 1-(1H-imidazole-2-carbonyl)-4-[4-(methylamino)pyrimidin-2-yl]-1,4-diazepane-6-carboxylic acid.

Molecular Properties

Compound Name1-(1H-imidazole-2-carbonyl)-4-[4-(methylamino)pyrimidin-2-yl]-1,4-diazepane-6-carboxylic acid
PubChem CID74251478
Molecular FormulaC15H19N7O3
Molecular Weight345.36 g/mol
Exact Mass345.15
IUPAC Name1-(1H-imidazole-2-carbonyl)-4-[4-(methylamino)pyrimidin-2-yl]-1,4-diazepane-6-carboxylic acid
SMILESCNc1ccnc(N2CCN(C(=O)c3ncc[nH]3)CC(C(=O)O)C2)n1
InChIInChI=1S/C15H19N7O3/c1-16-11-2-3-19-15(20-11)22-7-6-21(8-10(9-22)14(24)25)13(23)12-17-4-5-18-12/h2-5,10H,6-9H2,1H3,(H,17,18)(H,24,25)(H,16,19,20)
InChIKeyNXZRLXAVPKVUOK-UHFFFAOYSA-N
XLogP-0.10
TPSA127.34 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.36
LogP ≤ 5-0.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

1-(6-aminopyrimidin-4-yl)-4-(1H-imidazol-2-ylmethyl)-1,4-diazepane-6-carboxylic acid
CID 74240518
4-[6-[1H-imidazol-2-ylmethyl(methyl)amino]pyrimidin-4-yl]-1-methylpiperazin-2-one
CID 128095125
(5-methyl-1H-imidazol-2-yl)-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)methanone;bis(2,2,2-trifluoroacetic acid)
CID 154888996
1H-imidazole;pyrimidine-2-carboxylic acid
CID 67205002
1-[(4-methyl-1H-imidazol-2-yl)carbonyl]-4-(2-pyrimidinyl)-1,4-diazepane
CID 28358191
1-[4-[(1-Methylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]-3-(pyrimidin-2-ylamino)propan-1-one
CID 53616616
2-Methyl-3-[[2-[methyl(pyrimidin-2-yl)amino]acetyl]amino]propanoic acid
CID 62675666
N-(1H-imidazol-2-ylmethyl)-N-methyl-2-[methyl(pyrimidin-2-yl)amino]acetamide
CID 64511713
N-(1H-imidazol-2-ylmethyl)-2-[methyl(pyrimidin-2-yl)amino]acetamide
CID 64529642
1-{[2-(ethylamino)pyrimidin-5-yl]methyl}-4-(1H-imidazol-2-ylcarbonyl)-1,4-diazepan-6-ol
CID 74242672
(6R)-1-(6-aminopyrimidin-4-yl)-4-(1H-imidazol-2-ylmethyl)-1,4-diazepane-6-carboxylic acid
CID 97922789
[(6R)-4-[[2-(ethylamino)pyrimidin-5-yl]methyl]-6-hydroxy-1,4-diazepan-1-yl]-(1H-imidazol-2-yl)methanone
CID 97929717

Frequently Asked Questions

What is the IUPAC name of 1-(1H-imidazole-2-carbonyl)-4-[4-(methylamino)pyrimidin-2-yl]-1,4-diazepane-6-carboxylic acid?
The IUPAC name of 1-(1H-imidazole-2-carbonyl)-4-[4-(methylamino)pyrimidin-2-yl]-1,4-diazepane-6-carboxylic acid (CID 74251478) is 1-(1H-imidazole-2-carbonyl)-4-[4-(methylamino)pyrimidin-2-yl]-1,4-diazepane-6-carboxylic acid.
What is the SMILES notation for 1-(1H-imidazole-2-carbonyl)-4-[4-(methylamino)pyrimidin-2-yl]-1,4-diazepane-6-carboxylic acid?
The canonical SMILES for 1-(1H-imidazole-2-carbonyl)-4-[4-(methylamino)pyrimidin-2-yl]-1,4-diazepane-6-carboxylic acid is CNc1ccnc(N2CCN(C(=O)c3ncc[nH]3)CC(C(=O)O)C2)n1.
What is the InChIKey of 1-(1H-imidazole-2-carbonyl)-4-[4-(methylamino)pyrimidin-2-yl]-1,4-diazepane-6-carboxylic acid?
The InChIKey is NXZRLXAVPKVUOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N7O3/c1-16-11-2-3-19-15(20-11)22-7-6-21(8-10(9-22)14(24)25)13(23)12-17-4-5-18-12/h2-5,10H,6-9H2,1H3,(H,17,18)(H,24,25)(H,16,19,20).
What are the key properties of 1-(1H-imidazole-2-carbonyl)-4-[4-(methylamino)pyrimidin-2-yl]-1,4-diazepane-6-carboxylic acid?
1-(1H-imidazole-2-carbonyl)-4-[4-(methylamino)pyrimidin-2-yl]-1,4-diazepane-6-carboxylic acid has a molecular weight of 345.36 g/mol, XLogP of -0.10, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1H-imidazole-2-carbonyl)-4-[4-(methylamino)pyrimidin-2-yl]-1,4-diazepane-6-carboxylic acid is sourced from PubChem (CID 74251478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).