1-methyl-3-(4-thiophen-3-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carbonyl)pyridin-2-one

C19H18N4O2S — CID 131690067

IUPAC1-methyl-3-(4-thiophen-3-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carbonyl)pyridin-2-one
SMILESCn1cccc(C(=O)N2CCc3ncnc(-c4ccsc4)c3CC2)c1=O
InChIInChI=1S/C19H18N4O2S/c1-22-7-2-3-15(18(22)24)19(25)23-8-4-14-16(5-9-23)20-12-21-17(14)13-6-10-26-11-13/h2-3,6-7,10-12H,4-5,8-9H2,1H3
InChIKeyBYGMATQSYYRTOX-UHFFFAOYSA-N
MW366.45 g/mol
LogP2.14
Rot. Bonds2

About 1-methyl-3-(4-thiophen-3-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carbonyl)pyridin-2-one

1-methyl-3-(4-thiophen-3-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carbonyl)pyridin-2-one (PubChem CID 131690067) has the molecular formula C19H18N4O2S and a molecular weight of 366.45 g/mol. Its IUPAC name is 1-methyl-3-(4-thiophen-3-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carbonyl)pyridin-2-one.

Molecular Properties

Compound Name1-methyl-3-(4-thiophen-3-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carbonyl)pyridin-2-one
PubChem CID131690067
Molecular FormulaC19H18N4O2S
Molecular Weight366.45 g/mol
Exact Mass366.12
IUPAC Name1-methyl-3-(4-thiophen-3-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carbonyl)pyridin-2-one
SMILESCn1cccc(C(=O)N2CCc3ncnc(-c4ccsc4)c3CC2)c1=O
InChIInChI=1S/C19H18N4O2S/c1-22-7-2-3-15(18(22)24)19(25)23-8-4-14-16(5-9-23)20-12-21-17(14)13-6-10-26-11-13/h2-3,6-7,10-12H,4-5,8-9H2,1H3
InChIKeyBYGMATQSYYRTOX-UHFFFAOYSA-N
XLogP2.14
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.45
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-(4-thiophen-3-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carbonyl)pyridin-2-one?
The IUPAC name of 1-methyl-3-(4-thiophen-3-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carbonyl)pyridin-2-one (CID 131690067) is 1-methyl-3-(4-thiophen-3-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carbonyl)pyridin-2-one.
What is the SMILES notation for 1-methyl-3-(4-thiophen-3-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carbonyl)pyridin-2-one?
The canonical SMILES for 1-methyl-3-(4-thiophen-3-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carbonyl)pyridin-2-one is Cn1cccc(C(=O)N2CCc3ncnc(-c4ccsc4)c3CC2)c1=O.
What is the InChIKey of 1-methyl-3-(4-thiophen-3-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carbonyl)pyridin-2-one?
The InChIKey is BYGMATQSYYRTOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O2S/c1-22-7-2-3-15(18(22)24)19(25)23-8-4-14-16(5-9-23)20-12-21-17(14)13-6-10-26-11-13/h2-3,6-7,10-12H,4-5,8-9H2,1H3.
What are the key properties of 1-methyl-3-(4-thiophen-3-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carbonyl)pyridin-2-one?
1-methyl-3-(4-thiophen-3-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carbonyl)pyridin-2-one has a molecular weight of 366.45 g/mol, XLogP of 2.14, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-(4-thiophen-3-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carbonyl)pyridin-2-one is sourced from PubChem (CID 131690067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).