7-[(2,5-dimethylthiophen-3-yl)methyl]-2-pyridin-4-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one

C20H22N4OS — CID 136850434

IUPAC7-[(2,5-dimethylthiophen-3-yl)methyl]-2-pyridin-4-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
SMILESCc1cc(CN2CCc3nc(-c4ccncc4)[nH]c(=O)c3CC2)c(C)s1
InChIInChI=1S/C20H22N4OS/c1-13-11-16(14(2)26-13)12-24-9-5-17-18(6-10-24)22-19(23-20(17)25)15-3-7-21-8-4-15/h3-4,7-8,11H,5-6,9-10,12H2,1-2H3,(H,22,23,25)
InChIKeyLXCKWZAVDJLEMR-UHFFFAOYSA-N
MW366.49 g/mol
LogP3.11
Rot. Bonds3

About 7-[(2,5-dimethylthiophen-3-yl)methyl]-2-pyridin-4-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one

7-[(2,5-dimethylthiophen-3-yl)methyl]-2-pyridin-4-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one (PubChem CID 136850434) has the molecular formula C20H22N4OS and a molecular weight of 366.49 g/mol. Its IUPAC name is 7-[(2,5-dimethylthiophen-3-yl)methyl]-2-pyridin-4-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one.

Molecular Properties

Compound Name7-[(2,5-dimethylthiophen-3-yl)methyl]-2-pyridin-4-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
PubChem CID136850434
Molecular FormulaC20H22N4OS
Molecular Weight366.49 g/mol
Exact Mass366.15
IUPAC Name7-[(2,5-dimethylthiophen-3-yl)methyl]-2-pyridin-4-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
SMILESCc1cc(CN2CCc3nc(-c4ccncc4)[nH]c(=O)c3CC2)c(C)s1
InChIInChI=1S/C20H22N4OS/c1-13-11-16(14(2)26-13)12-24-9-5-17-18(6-10-24)22-19(23-20(17)25)15-3-7-21-8-4-15/h3-4,7-8,11H,5-6,9-10,12H2,1-2H3,(H,22,23,25)
InChIKeyLXCKWZAVDJLEMR-UHFFFAOYSA-N
XLogP3.11
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.49
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-[(2,5-dimethylthiophen-3-yl)methyl]-2-pyridin-4-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one?
The IUPAC name of 7-[(2,5-dimethylthiophen-3-yl)methyl]-2-pyridin-4-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one (CID 136850434) is 7-[(2,5-dimethylthiophen-3-yl)methyl]-2-pyridin-4-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one.
What is the SMILES notation for 7-[(2,5-dimethylthiophen-3-yl)methyl]-2-pyridin-4-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one?
The canonical SMILES for 7-[(2,5-dimethylthiophen-3-yl)methyl]-2-pyridin-4-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one is Cc1cc(CN2CCc3nc(-c4ccncc4)[nH]c(=O)c3CC2)c(C)s1.
What is the InChIKey of 7-[(2,5-dimethylthiophen-3-yl)methyl]-2-pyridin-4-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one?
The InChIKey is LXCKWZAVDJLEMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4OS/c1-13-11-16(14(2)26-13)12-24-9-5-17-18(6-10-24)22-19(23-20(17)25)15-3-7-21-8-4-15/h3-4,7-8,11H,5-6,9-10,12H2,1-2H3,(H,22,23,25).
What are the key properties of 7-[(2,5-dimethylthiophen-3-yl)methyl]-2-pyridin-4-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one?
7-[(2,5-dimethylthiophen-3-yl)methyl]-2-pyridin-4-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one has a molecular weight of 366.49 g/mol, XLogP of 3.11, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2,5-dimethylthiophen-3-yl)methyl]-2-pyridin-4-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one is sourced from PubChem (CID 136850434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).