1-[2-methyl-4-(propylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one

C18H27N7O — CID 56915804

IUPAC1-[2-methyl-4-(propylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one
SMILESCCCNc1nc(C)nc2c1CCN(C(=O)CCc1n[nH]c(C)n1)CC2
InChIInChI=1S/C18H27N7O/c1-4-9-19-18-14-7-10-25(11-8-15(14)20-12(2)22-18)17(26)6-5-16-21-13(3)23-24-16/h4-11H2,1-3H3,(H,19,20,22)(H,21,23,24)
InChIKeyWCNDISIWMQODQP-UHFFFAOYSA-N
MW357.46 g/mol
LogP1.59
Rot. Bonds6

About 1-[2-methyl-4-(propylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one

1-[2-methyl-4-(propylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one (PubChem CID 56915804) has the molecular formula C18H27N7O and a molecular weight of 357.46 g/mol. Its IUPAC name is 1-[2-methyl-4-(propylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one.

Molecular Properties

Compound Name1-[2-methyl-4-(propylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one
PubChem CID56915804
Molecular FormulaC18H27N7O
Molecular Weight357.46 g/mol
Exact Mass357.23
IUPAC Name1-[2-methyl-4-(propylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one
SMILESCCCNc1nc(C)nc2c1CCN(C(=O)CCc1n[nH]c(C)n1)CC2
InChIInChI=1S/C18H27N7O/c1-4-9-19-18-14-7-10-25(11-8-15(14)20-12(2)22-18)17(26)6-5-16-21-13(3)23-24-16/h4-11H2,1-3H3,(H,19,20,22)(H,21,23,24)
InChIKeyWCNDISIWMQODQP-UHFFFAOYSA-N
XLogP1.59
TPSA99.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.46
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-methyl-4-(propylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one?
The IUPAC name of 1-[2-methyl-4-(propylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one (CID 56915804) is 1-[2-methyl-4-(propylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one.
What is the SMILES notation for 1-[2-methyl-4-(propylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one?
The canonical SMILES for 1-[2-methyl-4-(propylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one is CCCNc1nc(C)nc2c1CCN(C(=O)CCc1n[nH]c(C)n1)CC2.
What is the InChIKey of 1-[2-methyl-4-(propylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one?
The InChIKey is WCNDISIWMQODQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N7O/c1-4-9-19-18-14-7-10-25(11-8-15(14)20-12(2)22-18)17(26)6-5-16-21-13(3)23-24-16/h4-11H2,1-3H3,(H,19,20,22)(H,21,23,24).
What are the key properties of 1-[2-methyl-4-(propylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one?
1-[2-methyl-4-(propylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one has a molecular weight of 357.46 g/mol, XLogP of 1.59, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-methyl-4-(propylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one is sourced from PubChem (CID 56915804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).