1-[2-phenyl-4-(propan-2-ylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]ethanone

C19H24N4O — CID 97404685

IUPAC1-[2-phenyl-4-(propan-2-ylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]ethanone
SMILESCC(=O)N1CCc2nc(-c3ccccc3)nc(NC(C)C)c2CC1
InChIInChI=1S/C19H24N4O/c1-13(2)20-19-16-9-11-23(14(3)24)12-10-17(16)21-18(22-19)15-7-5-4-6-8-15/h4-8,13H,9-12H2,1-3H3,(H,20,21,22)
InChIKeyMPGMGDVJCFKBTC-UHFFFAOYSA-N
MW324.43 g/mol
LogP2.91
Rot. Bonds3

About 1-[2-phenyl-4-(propan-2-ylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]ethanone

1-[2-phenyl-4-(propan-2-ylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]ethanone (PubChem CID 97404685) has the molecular formula C19H24N4O and a molecular weight of 324.43 g/mol. Its IUPAC name is 1-[2-phenyl-4-(propan-2-ylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]ethanone.

Molecular Properties

Compound Name1-[2-phenyl-4-(propan-2-ylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]ethanone
PubChem CID97404685
Molecular FormulaC19H24N4O
Molecular Weight324.43 g/mol
Exact Mass324.20
IUPAC Name1-[2-phenyl-4-(propan-2-ylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]ethanone
SMILESCC(=O)N1CCc2nc(-c3ccccc3)nc(NC(C)C)c2CC1
InChIInChI=1S/C19H24N4O/c1-13(2)20-19-16-9-11-23(14(3)24)12-10-17(16)21-18(22-19)15-7-5-4-6-8-15/h4-8,13H,9-12H2,1-3H3,(H,20,21,22)
InChIKeyMPGMGDVJCFKBTC-UHFFFAOYSA-N
XLogP2.91
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.43
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-phenyl-4-(propan-2-ylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]ethanone?
The IUPAC name of 1-[2-phenyl-4-(propan-2-ylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]ethanone (CID 97404685) is 1-[2-phenyl-4-(propan-2-ylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]ethanone.
What is the SMILES notation for 1-[2-phenyl-4-(propan-2-ylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]ethanone?
The canonical SMILES for 1-[2-phenyl-4-(propan-2-ylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]ethanone is CC(=O)N1CCc2nc(-c3ccccc3)nc(NC(C)C)c2CC1.
What is the InChIKey of 1-[2-phenyl-4-(propan-2-ylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]ethanone?
The InChIKey is MPGMGDVJCFKBTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O/c1-13(2)20-19-16-9-11-23(14(3)24)12-10-17(16)21-18(22-19)15-7-5-4-6-8-15/h4-8,13H,9-12H2,1-3H3,(H,20,21,22).
What are the key properties of 1-[2-phenyl-4-(propan-2-ylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]ethanone?
1-[2-phenyl-4-(propan-2-ylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]ethanone has a molecular weight of 324.43 g/mol, XLogP of 2.91, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-phenyl-4-(propan-2-ylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]ethanone is sourced from PubChem (CID 97404685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).