7-(5-acetyl-2,4-dimethyl-1H-pyrrole-3-carbonyl)-2,3-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one

C19H24N4O3 — CID 50954928

IUPAC7-(5-acetyl-2,4-dimethyl-1H-pyrrole-3-carbonyl)-2,3-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one
SMILESCC(=O)c1[nH]c(C)c(C(=O)N2CCc3nc(C)n(C)c(=O)c3CC2)c1C
InChIInChI=1S/C19H24N4O3/c1-10-16(11(2)20-17(10)12(3)24)19(26)23-8-6-14-15(7-9-23)21-13(4)22(5)18(14)25/h20H,6-9H2,1-5H3
InChIKeyYVUHFPSXTHKBGW-UHFFFAOYSA-N
MW356.43 g/mol
LogP1.48
Rot. Bonds2

About 7-(5-acetyl-2,4-dimethyl-1H-pyrrole-3-carbonyl)-2,3-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one

7-(5-acetyl-2,4-dimethyl-1H-pyrrole-3-carbonyl)-2,3-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one (PubChem CID 50954928) has the molecular formula C19H24N4O3 and a molecular weight of 356.43 g/mol. Its IUPAC name is 7-(5-acetyl-2,4-dimethyl-1H-pyrrole-3-carbonyl)-2,3-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one.

Molecular Properties

Compound Name7-(5-acetyl-2,4-dimethyl-1H-pyrrole-3-carbonyl)-2,3-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one
PubChem CID50954928
Molecular FormulaC19H24N4O3
Molecular Weight356.43 g/mol
Exact Mass356.18
IUPAC Name7-(5-acetyl-2,4-dimethyl-1H-pyrrole-3-carbonyl)-2,3-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one
SMILESCC(=O)c1[nH]c(C)c(C(=O)N2CCc3nc(C)n(C)c(=O)c3CC2)c1C
InChIInChI=1S/C19H24N4O3/c1-10-16(11(2)20-17(10)12(3)24)19(26)23-8-6-14-15(7-9-23)21-13(4)22(5)18(14)25/h20H,6-9H2,1-5H3
InChIKeyYVUHFPSXTHKBGW-UHFFFAOYSA-N
XLogP1.48
TPSA88.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.43
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-(5-acetyl-2,4-dimethyl-1H-pyrrole-3-carbonyl)-2,3-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one?
The IUPAC name of 7-(5-acetyl-2,4-dimethyl-1H-pyrrole-3-carbonyl)-2,3-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one (CID 50954928) is 7-(5-acetyl-2,4-dimethyl-1H-pyrrole-3-carbonyl)-2,3-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one.
What is the SMILES notation for 7-(5-acetyl-2,4-dimethyl-1H-pyrrole-3-carbonyl)-2,3-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one?
The canonical SMILES for 7-(5-acetyl-2,4-dimethyl-1H-pyrrole-3-carbonyl)-2,3-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one is CC(=O)c1[nH]c(C)c(C(=O)N2CCc3nc(C)n(C)c(=O)c3CC2)c1C.
What is the InChIKey of 7-(5-acetyl-2,4-dimethyl-1H-pyrrole-3-carbonyl)-2,3-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one?
The InChIKey is YVUHFPSXTHKBGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O3/c1-10-16(11(2)20-17(10)12(3)24)19(26)23-8-6-14-15(7-9-23)21-13(4)22(5)18(14)25/h20H,6-9H2,1-5H3.
What are the key properties of 7-(5-acetyl-2,4-dimethyl-1H-pyrrole-3-carbonyl)-2,3-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one?
7-(5-acetyl-2,4-dimethyl-1H-pyrrole-3-carbonyl)-2,3-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one has a molecular weight of 356.43 g/mol, XLogP of 1.48, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(5-acetyl-2,4-dimethyl-1H-pyrrole-3-carbonyl)-2,3-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one is sourced from PubChem (CID 50954928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).