7-(2-methyl-1,3-thiazole-4-carbonyl)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one

C13H14N4O2S — CID 137212879

IUPAC7-(2-methyl-1,3-thiazole-4-carbonyl)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
SMILESCc1nc(C(=O)N2CCc3nc[nH]c(=O)c3CC2)cs1
InChIInChI=1S/C13H14N4O2S/c1-8-16-11(6-20-8)13(19)17-4-2-9-10(3-5-17)14-7-15-12(9)18/h6-7H,2-5H2,1H3,(H,14,15,18)
InChIKeyIHFXHUQFLPWSQP-UHFFFAOYSA-N
MW290.35 g/mol
LogP0.78
Rot. Bonds1

About 7-(2-methyl-1,3-thiazole-4-carbonyl)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one

7-(2-methyl-1,3-thiazole-4-carbonyl)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one (PubChem CID 137212879) has the molecular formula C13H14N4O2S and a molecular weight of 290.35 g/mol. Its IUPAC name is 7-(2-methyl-1,3-thiazole-4-carbonyl)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one.

Molecular Properties

Compound Name7-(2-methyl-1,3-thiazole-4-carbonyl)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
PubChem CID137212879
Molecular FormulaC13H14N4O2S
Molecular Weight290.35 g/mol
Exact Mass290.08
IUPAC Name7-(2-methyl-1,3-thiazole-4-carbonyl)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
SMILESCc1nc(C(=O)N2CCc3nc[nH]c(=O)c3CC2)cs1
InChIInChI=1S/C13H14N4O2S/c1-8-16-11(6-20-8)13(19)17-4-2-9-10(3-5-17)14-7-15-12(9)18/h6-7H,2-5H2,1H3,(H,14,15,18)
InChIKeyIHFXHUQFLPWSQP-UHFFFAOYSA-N
XLogP0.78
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.35
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-(2-methyl-1,3-thiazole-4-carbonyl)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one?
The IUPAC name of 7-(2-methyl-1,3-thiazole-4-carbonyl)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one (CID 137212879) is 7-(2-methyl-1,3-thiazole-4-carbonyl)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one.
What is the SMILES notation for 7-(2-methyl-1,3-thiazole-4-carbonyl)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one?
The canonical SMILES for 7-(2-methyl-1,3-thiazole-4-carbonyl)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one is Cc1nc(C(=O)N2CCc3nc[nH]c(=O)c3CC2)cs1.
What is the InChIKey of 7-(2-methyl-1,3-thiazole-4-carbonyl)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one?
The InChIKey is IHFXHUQFLPWSQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O2S/c1-8-16-11(6-20-8)13(19)17-4-2-9-10(3-5-17)14-7-15-12(9)18/h6-7H,2-5H2,1H3,(H,14,15,18).
What are the key properties of 7-(2-methyl-1,3-thiazole-4-carbonyl)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one?
7-(2-methyl-1,3-thiazole-4-carbonyl)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one has a molecular weight of 290.35 g/mol, XLogP of 0.78, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-methyl-1,3-thiazole-4-carbonyl)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one is sourced from PubChem (CID 137212879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).