4-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine

C18H22N8 — CID 95896551

IUPAC4-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine
SMILESC[C@@H](Nc1nc(N)nc2c1CCNCC2)c1ccc(-n2cncn2)cc1
InChIInChI=1S/C18H22N8/c1-12(13-2-4-14(5-3-13)26-11-21-10-22-26)23-17-15-6-8-20-9-7-16(15)24-18(19)25-17/h2-5,10-12,20H,6-9H2,1H3,(H3,19,23,24,25)/t12-/m1/s1
InChIKeyZRMKAZUXFKKKDA-GFCCVEGCSA-N
MW350.43 g/mol
LogP1.50
Rot. Bonds4

About 4-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine

4-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine (PubChem CID 95896551) has the molecular formula C18H22N8 and a molecular weight of 350.43 g/mol. Its IUPAC name is 4-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine.

Molecular Properties

Compound Name4-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine
PubChem CID95896551
Molecular FormulaC18H22N8
Molecular Weight350.43 g/mol
Exact Mass350.20
IUPAC Name4-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine
SMILESC[C@@H](Nc1nc(N)nc2c1CCNCC2)c1ccc(-n2cncn2)cc1
InChIInChI=1S/C18H22N8/c1-12(13-2-4-14(5-3-13)26-11-21-10-22-26)23-17-15-6-8-20-9-7-16(15)24-18(19)25-17/h2-5,10-12,20H,6-9H2,1H3,(H3,19,23,24,25)/t12-/m1/s1
InChIKeyZRMKAZUXFKKKDA-GFCCVEGCSA-N
XLogP1.50
TPSA106.57 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.43
LogP ≤ 51.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 4-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine 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

4-N-[(1R)-1-(1-phenylpyrazol-4-yl)ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine
CID 95872801
3-pyrrolidin-1-yl-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]quinoxalin-2-amine
CID 97088600
3,6-dimethyl-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-[1,2]oxazolo[5,4-d]pyrimidin-4-amine
CID 97188113
N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]piperidine-4-carboxamide;hydrochloride
CID 119271886
[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]azanium
CID 7128983
5-chloro-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]pyridin-2-amine
CID 97088603
5-chloro-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]pyridin-2-amine
CID 97088604
4-N-[(1S)-1-(3,4-dimethoxyphenyl)propyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine
CID 95871662
4-pyridin-4-yl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]pyrimidin-2-amine
CID 72859116
1-[4-(3,3-dimethylbutan-2-yl)phenyl]-1,2,4-triazole
CID 59380837
5-fluoro-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]quinazolin-4-amine
CID 97129414
N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]piperidine-3-carboxamide
CID 119271899

Frequently Asked Questions

What is the IUPAC name of 4-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine?
The IUPAC name of 4-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine (CID 95896551) is 4-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine.
What is the SMILES notation for 4-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine?
The canonical SMILES for 4-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine is C[C@@H](Nc1nc(N)nc2c1CCNCC2)c1ccc(-n2cncn2)cc1.
What is the InChIKey of 4-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine?
The InChIKey is ZRMKAZUXFKKKDA-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H22N8/c1-12(13-2-4-14(5-3-13)26-11-21-10-22-26)23-17-15-6-8-20-9-7-16(15)24-18(19)25-17/h2-5,10-12,20H,6-9H2,1H3,(H3,19,23,24,25)/t12-/m1/s1.
What are the key properties of 4-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine?
4-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine has a molecular weight of 350.43 g/mol, XLogP of 1.50, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine is sourced from PubChem (CID 95896551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).