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

C18H23N7 — CID 56915543

IUPAC4-N-[3-(1H-benzimidazol-2-yl)propyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine
SMILESNc1nc2c(c(NCCCc3nc4ccccc4[nH]3)n1)CCNCC2
InChIInChI=1S/C18H23N7/c19-18-24-13-8-11-20-10-7-12(13)17(25-18)21-9-3-6-16-22-14-4-1-2-5-15(14)23-16/h1-2,4-5,20H,3,6-11H2,(H,22,23)(H3,19,21,24,25)
InChIKeyYKJMCYGMFQDHOZ-UHFFFAOYSA-N
MW337.43 g/mol
LogP1.67
Rot. Bonds5

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

4-N-[3-(1H-benzimidazol-2-yl)propyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine (PubChem CID 56915543) has the molecular formula C18H23N7 and a molecular weight of 337.43 g/mol. Its IUPAC name is 4-N-[3-(1H-benzimidazol-2-yl)propyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine.

Molecular Properties

Compound Name4-N-[3-(1H-benzimidazol-2-yl)propyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine
PubChem CID56915543
Molecular FormulaC18H23N7
Molecular Weight337.43 g/mol
Exact Mass337.20
IUPAC Name4-N-[3-(1H-benzimidazol-2-yl)propyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine
SMILESNc1nc2c(c(NCCCc3nc4ccccc4[nH]3)n1)CCNCC2
InChIInChI=1S/C18H23N7/c19-18-24-13-8-11-20-10-7-12(13)17(25-18)21-9-3-6-16-22-14-4-1-2-5-15(14)23-16/h1-2,4-5,20H,3,6-11H2,(H,22,23)(H3,19,21,24,25)
InChIKeyYKJMCYGMFQDHOZ-UHFFFAOYSA-N
XLogP1.67
TPSA104.54 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.43
LogP ≤ 51.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-N-[3-(5-amino-1,3,4-thiadiazol-2-yl)propyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine
CID 70755894
N-[2-(1H-benzimidazol-2-yl)ethyl]-2-(5-fluoro-3-pyridinyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine
CID 146405561
N-[3-(1H-benzimidazol-2-yl)propyl]-1,4,5,6-tetrahydropyrimidin-2-amine
CID 110918605
6-(3-aminocyclobutyl)-4-N-[3-(1H-benzimidazol-2-yl)propyl]pyrimidine-2,4-diamine
CID 91763313
N'-[3-(1H-benzimidazol-2-yl)propyl]propane-1,3-diamine
CID 83961805
2-[7-(1H-benzimidazol-2-yl)heptyl]-1H-benzimidazole dichloride
CID 21205310
2-(2-piperazin-1-ylethyl)-1H-benzimidazole
CID 82474562
N-[3-(1H-benzimidazol-2-yl)propyl]butan-1-amine
CID 83961810
N'-[6-[3-(1H-benzimidazol-2-yl)propylamino]hexyl]hexane-1,6-diamine;methane;tetrahydrofluoride
CID 159780973
N-[3-(1H-benzimidazol-2-yl)propyl]-6-chloropyrazin-2-amine
CID 133359322
1-N-[3-(1H-benzimidazol-2-yl)propyl]propane-1,2-diamine
CID 83961835
4-N-[2-(dimethylamino)-2-pyridin-2-ylethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine;dihydrochloride
CID 171687034

Frequently Asked Questions

What is the IUPAC name of 4-N-[3-(1H-benzimidazol-2-yl)propyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine?
The IUPAC name of 4-N-[3-(1H-benzimidazol-2-yl)propyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine (CID 56915543) is 4-N-[3-(1H-benzimidazol-2-yl)propyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine.
What is the SMILES notation for 4-N-[3-(1H-benzimidazol-2-yl)propyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine?
The canonical SMILES for 4-N-[3-(1H-benzimidazol-2-yl)propyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine is Nc1nc2c(c(NCCCc3nc4ccccc4[nH]3)n1)CCNCC2.
What is the InChIKey of 4-N-[3-(1H-benzimidazol-2-yl)propyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine?
The InChIKey is YKJMCYGMFQDHOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N7/c19-18-24-13-8-11-20-10-7-12(13)17(25-18)21-9-3-6-16-22-14-4-1-2-5-15(14)23-16/h1-2,4-5,20H,3,6-11H2,(H,22,23)(H3,19,21,24,25).
What are the key properties of 4-N-[3-(1H-benzimidazol-2-yl)propyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine?
4-N-[3-(1H-benzimidazol-2-yl)propyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine has a molecular weight of 337.43 g/mol, XLogP of 1.67, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[3-(1H-benzimidazol-2-yl)propyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine is sourced from PubChem (CID 56915543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).