4-N-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine

C15H24N8O — CID 56895806

IUPAC4-N-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine
SMILESCOCCCn1cnnc1CNc1nc(N)nc2c1CCNCC2
InChIInChI=1S/C15H24N8O/c1-24-8-2-7-23-10-19-22-13(23)9-18-14-11-3-5-17-6-4-12(11)20-15(16)21-14/h10,17H,2-9H2,1H3,(H3,16,18,20,21)
InChIKeyNBZLKDIDSZSDTM-UHFFFAOYSA-N
MW332.41 g/mol
LogP-0.01
Rot. Bonds7

About 4-N-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine

4-N-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine (PubChem CID 56895806) has the molecular formula C15H24N8O and a molecular weight of 332.41 g/mol. Its IUPAC name is 4-N-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine.

Molecular Properties

Compound Name4-N-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine
PubChem CID56895806
Molecular FormulaC15H24N8O
Molecular Weight332.41 g/mol
Exact Mass332.21
IUPAC Name4-N-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine
SMILESCOCCCn1cnnc1CNc1nc(N)nc2c1CCNCC2
InChIInChI=1S/C15H24N8O/c1-24-8-2-7-23-10-19-22-13(23)9-18-14-11-3-5-17-6-4-12(11)20-15(16)21-14/h10,17H,2-9H2,1H3,(H3,16,18,20,21)
InChIKeyNBZLKDIDSZSDTM-UHFFFAOYSA-N
XLogP-0.01
TPSA115.80 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.41
LogP ≤ 5-0.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 4-N-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]methyl]-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-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]methyl]-5,6-dimethylpyrimidine-2,4-diamine
CID 72853296
N-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]methyl]piperidin-4-amine
CID 131913113
2-ethyl-N-[(1S)-1-[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
CID 95892161
1-[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]-N-methylmethanamine
CID 98013965
N-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]methyl]-4-methylpyrimidin-2-amine
CID 72842483
N-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]methyl]-6-methylpyrazin-2-amine
CID 134709049
4-N-[(1-benzylimidazol-2-yl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine;dihydrochloride
CID 154886739
2-ethyl-N-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl]-N-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
CID 56898083
N-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]methyl]ethanesulfonamide
CID 131901484
4-[[(2-amino-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)amino]methyl]benzenesulfonamide;dihydrochloride
CID 154890990
1-(4-fluorophenyl)-N-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]methyl]methanesulfonamide
CID 131919964
4-N-[(1S)-1-(3,4-dimethoxyphenyl)propyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine
CID 95871662

Frequently Asked Questions

What is the IUPAC name of 4-N-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine?
The IUPAC name of 4-N-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine (CID 56895806) is 4-N-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine.
What is the SMILES notation for 4-N-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine?
The canonical SMILES for 4-N-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine is COCCCn1cnnc1CNc1nc(N)nc2c1CCNCC2.
What is the InChIKey of 4-N-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine?
The InChIKey is NBZLKDIDSZSDTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N8O/c1-24-8-2-7-23-10-19-22-13(23)9-18-14-11-3-5-17-6-4-12(11)20-15(16)21-14/h10,17H,2-9H2,1H3,(H3,16,18,20,21).
What are the key properties of 4-N-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine?
4-N-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine has a molecular weight of 332.41 g/mol, XLogP of -0.01, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine is sourced from PubChem (CID 56895806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).