7-(1H-imidazol-2-ylmethyl)-N-[2-(3-methylpyrazol-1-yl)ethyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine

C18H24N8 — CID 70751332

IUPAC7-(1H-imidazol-2-ylmethyl)-N-[2-(3-methylpyrazol-1-yl)ethyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine
SMILESCc1ccn(CCNc2ncnc3c2CCN(Cc2ncc[nH]2)CC3)n1
InChIInChI=1S/C18H24N8/c1-14-2-10-26(24-14)11-7-21-18-15-3-8-25(12-17-19-5-6-20-17)9-4-16(15)22-13-23-18/h2,5-6,10,13H,3-4,7-9,11-12H2,1H3,(H,19,20)(H,21,22,23)
InChIKeyVCOKPCOCJPFAON-UHFFFAOYSA-N
MW352.45 g/mol
LogP1.42
Rot. Bonds6

About 7-(1H-imidazol-2-ylmethyl)-N-[2-(3-methylpyrazol-1-yl)ethyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine

7-(1H-imidazol-2-ylmethyl)-N-[2-(3-methylpyrazol-1-yl)ethyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine (PubChem CID 70751332) has the molecular formula C18H24N8 and a molecular weight of 352.45 g/mol. Its IUPAC name is 7-(1H-imidazol-2-ylmethyl)-N-[2-(3-methylpyrazol-1-yl)ethyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine.

Molecular Properties

Compound Name7-(1H-imidazol-2-ylmethyl)-N-[2-(3-methylpyrazol-1-yl)ethyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine
PubChem CID70751332
Molecular FormulaC18H24N8
Molecular Weight352.45 g/mol
Exact Mass352.21
IUPAC Name7-(1H-imidazol-2-ylmethyl)-N-[2-(3-methylpyrazol-1-yl)ethyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine
SMILESCc1ccn(CCNc2ncnc3c2CCN(Cc2ncc[nH]2)CC3)n1
InChIInChI=1S/C18H24N8/c1-14-2-10-26(24-14)11-7-21-18-15-3-8-25(12-17-19-5-6-20-17)9-4-16(15)22-13-23-18/h2,5-6,10,13H,3-4,7-9,11-12H2,1H3,(H,19,20)(H,21,22,23)
InChIKeyVCOKPCOCJPFAON-UHFFFAOYSA-N
XLogP1.42
TPSA87.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.45
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-(1H-imidazol-2-ylmethyl)-N-[2-(3-methylpyrazol-1-yl)ethyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine?
The IUPAC name of 7-(1H-imidazol-2-ylmethyl)-N-[2-(3-methylpyrazol-1-yl)ethyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine (CID 70751332) is 7-(1H-imidazol-2-ylmethyl)-N-[2-(3-methylpyrazol-1-yl)ethyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine.
What is the SMILES notation for 7-(1H-imidazol-2-ylmethyl)-N-[2-(3-methylpyrazol-1-yl)ethyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine?
The canonical SMILES for 7-(1H-imidazol-2-ylmethyl)-N-[2-(3-methylpyrazol-1-yl)ethyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine is Cc1ccn(CCNc2ncnc3c2CCN(Cc2ncc[nH]2)CC3)n1.
What is the InChIKey of 7-(1H-imidazol-2-ylmethyl)-N-[2-(3-methylpyrazol-1-yl)ethyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine?
The InChIKey is VCOKPCOCJPFAON-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N8/c1-14-2-10-26(24-14)11-7-21-18-15-3-8-25(12-17-19-5-6-20-17)9-4-16(15)22-13-23-18/h2,5-6,10,13H,3-4,7-9,11-12H2,1H3,(H,19,20)(H,21,22,23).
What are the key properties of 7-(1H-imidazol-2-ylmethyl)-N-[2-(3-methylpyrazol-1-yl)ethyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine?
7-(1H-imidazol-2-ylmethyl)-N-[2-(3-methylpyrazol-1-yl)ethyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine has a molecular weight of 352.45 g/mol, XLogP of 1.42, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1H-imidazol-2-ylmethyl)-N-[2-(3-methylpyrazol-1-yl)ethyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine is sourced from PubChem (CID 70751332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).