1-(6-aminopyrimidin-4-yl)-4-(1H-imidazol-2-ylmethyl)-1,4-diazepane-6-carboxylic acid

C14H19N7O2 — CID 74240518

IUPAC1-(6-aminopyrimidin-4-yl)-4-(1H-imidazol-2-ylmethyl)-1,4-diazepane-6-carboxylic acid
SMILESNc1cc(N2CCN(Cc3ncc[nH]3)CC(C(=O)O)C2)ncn1
InChIInChI=1S/C14H19N7O2/c15-11-5-13(19-9-18-11)21-4-3-20(6-10(7-21)14(22)23)8-12-16-1-2-17-12/h1-2,5,9-10H,3-4,6-8H2,(H,16,17)(H,22,23)(H2,15,18,19)
InChIKeyGFEVHIYNTDWZMQ-UHFFFAOYSA-N
MW317.35 g/mol
LogP-0.20
Rot. Bonds4

About 1-(6-aminopyrimidin-4-yl)-4-(1H-imidazol-2-ylmethyl)-1,4-diazepane-6-carboxylic acid

1-(6-aminopyrimidin-4-yl)-4-(1H-imidazol-2-ylmethyl)-1,4-diazepane-6-carboxylic acid (PubChem CID 74240518) has the molecular formula C14H19N7O2 and a molecular weight of 317.35 g/mol. Its IUPAC name is 1-(6-aminopyrimidin-4-yl)-4-(1H-imidazol-2-ylmethyl)-1,4-diazepane-6-carboxylic acid.

Molecular Properties

Compound Name1-(6-aminopyrimidin-4-yl)-4-(1H-imidazol-2-ylmethyl)-1,4-diazepane-6-carboxylic acid
PubChem CID74240518
Molecular FormulaC14H19N7O2
Molecular Weight317.35 g/mol
Exact Mass317.16
IUPAC Name1-(6-aminopyrimidin-4-yl)-4-(1H-imidazol-2-ylmethyl)-1,4-diazepane-6-carboxylic acid
SMILESNc1cc(N2CCN(Cc3ncc[nH]3)CC(C(=O)O)C2)ncn1
InChIInChI=1S/C14H19N7O2/c15-11-5-13(19-9-18-11)21-4-3-20(6-10(7-21)14(22)23)8-12-16-1-2-17-12/h1-2,5,9-10H,3-4,6-8H2,(H,16,17)(H,22,23)(H2,15,18,19)
InChIKeyGFEVHIYNTDWZMQ-UHFFFAOYSA-N
XLogP-0.20
TPSA124.26 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.35
LogP ≤ 5-0.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 1-(6-aminopyrimidin-4-yl)-4-(1H-imidazol-2-ylmethyl)-1,4-diazepane-6-carboxylic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(6-aminopyrimidin-4-yl)-4-(1H-imidazol-2-ylmethyl)-1,4-diazepane-6-carboxylic acid?
The IUPAC name of 1-(6-aminopyrimidin-4-yl)-4-(1H-imidazol-2-ylmethyl)-1,4-diazepane-6-carboxylic acid (CID 74240518) is 1-(6-aminopyrimidin-4-yl)-4-(1H-imidazol-2-ylmethyl)-1,4-diazepane-6-carboxylic acid.
What is the SMILES notation for 1-(6-aminopyrimidin-4-yl)-4-(1H-imidazol-2-ylmethyl)-1,4-diazepane-6-carboxylic acid?
The canonical SMILES for 1-(6-aminopyrimidin-4-yl)-4-(1H-imidazol-2-ylmethyl)-1,4-diazepane-6-carboxylic acid is Nc1cc(N2CCN(Cc3ncc[nH]3)CC(C(=O)O)C2)ncn1.
What is the InChIKey of 1-(6-aminopyrimidin-4-yl)-4-(1H-imidazol-2-ylmethyl)-1,4-diazepane-6-carboxylic acid?
The InChIKey is GFEVHIYNTDWZMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N7O2/c15-11-5-13(19-9-18-11)21-4-3-20(6-10(7-21)14(22)23)8-12-16-1-2-17-12/h1-2,5,9-10H,3-4,6-8H2,(H,16,17)(H,22,23)(H2,15,18,19).
What are the key properties of 1-(6-aminopyrimidin-4-yl)-4-(1H-imidazol-2-ylmethyl)-1,4-diazepane-6-carboxylic acid?
1-(6-aminopyrimidin-4-yl)-4-(1H-imidazol-2-ylmethyl)-1,4-diazepane-6-carboxylic acid has a molecular weight of 317.35 g/mol, XLogP of -0.20, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-aminopyrimidin-4-yl)-4-(1H-imidazol-2-ylmethyl)-1,4-diazepane-6-carboxylic acid is sourced from PubChem (CID 74240518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).