7-(2-amino-6-methoxypyrimidin-4-yl)-2,3-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one

C15H20N6O2 — CID 50955433

IUPAC7-(2-amino-6-methoxypyrimidin-4-yl)-2,3-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one
SMILESCOc1cc(N2CCc3nc(C)n(C)c(=O)c3CC2)nc(N)n1
InChIInChI=1S/C15H20N6O2/c1-9-17-11-5-7-21(6-4-10(11)14(22)20(9)2)12-8-13(23-3)19-15(16)18-12/h8H,4-7H2,1-3H3,(H2,16,18,19)
InChIKeyBHNHUGQPGFROCS-UHFFFAOYSA-N
MW316.37 g/mol
LogP0.07
Rot. Bonds2

About 7-(2-amino-6-methoxypyrimidin-4-yl)-2,3-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one

7-(2-amino-6-methoxypyrimidin-4-yl)-2,3-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one (PubChem CID 50955433) has the molecular formula C15H20N6O2 and a molecular weight of 316.37 g/mol. Its IUPAC name is 7-(2-amino-6-methoxypyrimidin-4-yl)-2,3-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one.

Molecular Properties

Compound Name7-(2-amino-6-methoxypyrimidin-4-yl)-2,3-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one
PubChem CID50955433
Molecular FormulaC15H20N6O2
Molecular Weight316.37 g/mol
Exact Mass316.16
IUPAC Name7-(2-amino-6-methoxypyrimidin-4-yl)-2,3-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one
SMILESCOc1cc(N2CCc3nc(C)n(C)c(=O)c3CC2)nc(N)n1
InChIInChI=1S/C15H20N6O2/c1-9-17-11-5-7-21(6-4-10(11)14(22)20(9)2)12-8-13(23-3)19-15(16)18-12/h8H,4-7H2,1-3H3,(H2,16,18,19)
InChIKeyBHNHUGQPGFROCS-UHFFFAOYSA-N
XLogP0.07
TPSA99.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.37
LogP ≤ 50.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 7-(2-amino-6-methoxypyrimidin-4-yl)-2,3-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one with MolForge

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Related Compounds

2-[4-(2-amino-6-methoxypyrimidin-4-yl)piperazin-1-yl]ethanol
CID 113268082
2,3-dimethyl-7-quinolin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one
CID 50953952
6-(2,3-dimethyl-4-oxo-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-N-propylpyridine-3-carboxamide
CID 50965940
4-methoxy-6-(4-piperidin-4-ylpiperidin-1-yl)pyrimidin-2-amine
CID 146044412
4-methoxy-6-[2-(4-methoxyphenyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]pyrimidin-2-amine
CID 72873967
2,3-dimethyl-6-(4-methylpyrimidin-2-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one
CID 175648366
2-[(2,3-dimethyl-4-oxo-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methyl]benzonitrile
CID 50961797
N-(5-chloro-2-methoxyphenyl)-2-(2,3-dimethyl-4-oxo-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)acetamide
CID 175651518
4-(6-methoxy-3-pyridinyl)-6-(4-methylpiperazin-1-yl)pyrimidin-2-amine
CID 67302456
4-[3-(dimethylamino)piperidin-1-yl]-6-methoxypyrimidin-2-amine
CID 45184702
2-(2,3-dimethyl-4-oxo-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)pyridine-3-carbonitrile
CID 175648463
N-[[1-(2-amino-6-methoxypyrimidin-4-yl)piperidin-4-yl]methyl]-2,4-dimethyl-1,3-oxazole-5-carboxamide
CID 131942655

Frequently Asked Questions

What is the IUPAC name of 7-(2-amino-6-methoxypyrimidin-4-yl)-2,3-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one?
The IUPAC name of 7-(2-amino-6-methoxypyrimidin-4-yl)-2,3-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one (CID 50955433) is 7-(2-amino-6-methoxypyrimidin-4-yl)-2,3-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one.
What is the SMILES notation for 7-(2-amino-6-methoxypyrimidin-4-yl)-2,3-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one?
The canonical SMILES for 7-(2-amino-6-methoxypyrimidin-4-yl)-2,3-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one is COc1cc(N2CCc3nc(C)n(C)c(=O)c3CC2)nc(N)n1.
What is the InChIKey of 7-(2-amino-6-methoxypyrimidin-4-yl)-2,3-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one?
The InChIKey is BHNHUGQPGFROCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N6O2/c1-9-17-11-5-7-21(6-4-10(11)14(22)20(9)2)12-8-13(23-3)19-15(16)18-12/h8H,4-7H2,1-3H3,(H2,16,18,19).
What are the key properties of 7-(2-amino-6-methoxypyrimidin-4-yl)-2,3-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one?
7-(2-amino-6-methoxypyrimidin-4-yl)-2,3-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one has a molecular weight of 316.37 g/mol, XLogP of 0.07, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-amino-6-methoxypyrimidin-4-yl)-2,3-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one is sourced from PubChem (CID 50955433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).