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

C16H20N4O3 — CID 136763918

IUPAC2-methyl-7-(3-propan-2-yl-1,2-oxazole-5-carbonyl)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
SMILESCc1nc2c(c(=O)[nH]1)CCN(C(=O)c1cc(C(C)C)no1)CC2
InChIInChI=1S/C16H20N4O3/c1-9(2)13-8-14(23-19-13)16(22)20-6-4-11-12(5-7-20)17-10(3)18-15(11)21/h8-9H,4-7H2,1-3H3,(H,17,18,21)
InChIKeyAZPSBYBLHDVYGR-UHFFFAOYSA-N
MW316.36 g/mol
LogP1.43
Rot. Bonds2

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

2-methyl-7-(3-propan-2-yl-1,2-oxazole-5-carbonyl)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one (PubChem CID 136763918) has the molecular formula C16H20N4O3 and a molecular weight of 316.36 g/mol. Its IUPAC name is 2-methyl-7-(3-propan-2-yl-1,2-oxazole-5-carbonyl)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one.

Molecular Properties

Compound Name2-methyl-7-(3-propan-2-yl-1,2-oxazole-5-carbonyl)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
PubChem CID136763918
Molecular FormulaC16H20N4O3
Molecular Weight316.36 g/mol
Exact Mass316.15
IUPAC Name2-methyl-7-(3-propan-2-yl-1,2-oxazole-5-carbonyl)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
SMILESCc1nc2c(c(=O)[nH]1)CCN(C(=O)c1cc(C(C)C)no1)CC2
InChIInChI=1S/C16H20N4O3/c1-9(2)13-8-14(23-19-13)16(22)20-6-4-11-12(5-7-20)17-10(3)18-15(11)21/h8-9H,4-7H2,1-3H3,(H,17,18,21)
InChIKeyAZPSBYBLHDVYGR-UHFFFAOYSA-N
XLogP1.43
TPSA92.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-methyl-7-[5-(methylsulfanylmethyl)furan-2-carbonyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
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4-[5-(3-propan-2-yl-1,2-oxazole-5-carbonyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-2-yl]benzamide
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4-hydroxy-1-(3-propan-2-yl-1,2-oxazole-5-carbonyl)piperidine-4-carboxylic acid
CID 119251722
6-(3,5-difluorobenzoyl)-2-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
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2-methyl-7-[4-methyl-2-oxo-1-(1-phenylethyl)pyridine-3-carbonyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
CID 172660337
7-(bicyclo[4.1.0]heptane-7-carbonyl)-2-methyl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
CID 136816185
7-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propanoyl]-2-methyl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
CID 135988385
6-(4-ethylbenzoyl)-2-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
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[4-(4-ethoxy-6-methylpyrimidin-2-yl)piperazin-1-yl]-(3-propan-2-yl-1,2-oxazol-5-yl)methanone
CID 86949257
2-methyl-7-[4-methyl-2-oxo-1-(2-phenylethyl)pyridine-3-carbonyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
CID 172665474
[(3R)-3-(5-methyl-1H-imidazol-2-yl)pyrrolidin-1-yl]-(3-propan-2-yl-1,2-oxazol-5-yl)methanone
CID 124997628

Frequently Asked Questions

What is the IUPAC name of 2-methyl-7-(3-propan-2-yl-1,2-oxazole-5-carbonyl)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one?
The IUPAC name of 2-methyl-7-(3-propan-2-yl-1,2-oxazole-5-carbonyl)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one (CID 136763918) is 2-methyl-7-(3-propan-2-yl-1,2-oxazole-5-carbonyl)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one.
What is the SMILES notation for 2-methyl-7-(3-propan-2-yl-1,2-oxazole-5-carbonyl)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one?
The canonical SMILES for 2-methyl-7-(3-propan-2-yl-1,2-oxazole-5-carbonyl)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one is Cc1nc2c(c(=O)[nH]1)CCN(C(=O)c1cc(C(C)C)no1)CC2.
What is the InChIKey of 2-methyl-7-(3-propan-2-yl-1,2-oxazole-5-carbonyl)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one?
The InChIKey is AZPSBYBLHDVYGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O3/c1-9(2)13-8-14(23-19-13)16(22)20-6-4-11-12(5-7-20)17-10(3)18-15(11)21/h8-9H,4-7H2,1-3H3,(H,17,18,21).
What are the key properties of 2-methyl-7-(3-propan-2-yl-1,2-oxazole-5-carbonyl)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one?
2-methyl-7-(3-propan-2-yl-1,2-oxazole-5-carbonyl)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one has a molecular weight of 316.36 g/mol, XLogP of 1.43, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-7-(3-propan-2-yl-1,2-oxazole-5-carbonyl)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one is sourced from PubChem (CID 136763918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).