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

C18H23N5O4 — CID 136967912

IUPAC7-(2,6-dimethoxypyridine-3-carbonyl)-2-(dimethylamino)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
SMILESCOc1ccc(C(=O)N2CCc3nc(N(C)C)[nH]c(=O)c3CC2)c(OC)n1
InChIInChI=1S/C18H23N5O4/c1-22(2)18-19-13-8-10-23(9-7-11(13)15(24)21-18)17(25)12-5-6-14(26-3)20-16(12)27-4/h5-6H,7-10H2,1-4H3,(H,19,21,24)
InChIKeyDYAOREQCPWKQSD-UHFFFAOYSA-N
MW373.41 g/mol
LogP0.49
Rot. Bonds4

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

7-(2,6-dimethoxypyridine-3-carbonyl)-2-(dimethylamino)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one (PubChem CID 136967912) has the molecular formula C18H23N5O4 and a molecular weight of 373.41 g/mol. Its IUPAC name is 7-(2,6-dimethoxypyridine-3-carbonyl)-2-(dimethylamino)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one.

Molecular Properties

Compound Name7-(2,6-dimethoxypyridine-3-carbonyl)-2-(dimethylamino)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
PubChem CID136967912
Molecular FormulaC18H23N5O4
Molecular Weight373.41 g/mol
Exact Mass373.18
IUPAC Name7-(2,6-dimethoxypyridine-3-carbonyl)-2-(dimethylamino)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
SMILESCOc1ccc(C(=O)N2CCc3nc(N(C)C)[nH]c(=O)c3CC2)c(OC)n1
InChIInChI=1S/C18H23N5O4/c1-22(2)18-19-13-8-10-23(9-7-11(13)15(24)21-18)17(25)12-5-6-14(26-3)20-16(12)27-4/h5-6H,7-10H2,1-4H3,(H,19,21,24)
InChIKeyDYAOREQCPWKQSD-UHFFFAOYSA-N
XLogP0.49
TPSA100.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.41
LogP ≤ 50.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-(dimethylamino)-7-methyl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
CID 136880720
2-(dimethylamino)-7-(1-methylpyrazolo[4,5-b]pyridine-6-carbonyl)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
CID 162631886
2-(dimethylamino)-7-[(2S)-1-ethylpiperidine-2-carbonyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
CID 137124830
12-(2,6-dimethoxypyridine-3-carbonyl)-5-phenyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
CID 53183858
7-[2-(1,3-dihydroisoindol-2-yl)acetyl]-2-(dimethylamino)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136998405
7-(2,6-dimethoxypyridine-3-carbonyl)-2-(2-methoxyethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one
CID 91910649
7-[3-(dimethylamino)benzoyl]-2-methyl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
CID 136967939
2-(dimethylamino)-7-[(9S)-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine-9-carbonyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
CID 137137361
[4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]-(2,6-dimethoxy-3-pyridinyl)methanone
CID 53192405
2-(dimethylamino)-7-[(4-propan-2-ylphenyl)methyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
CID 136665464
(6R)-4-(2,6-dimethoxypyridine-3-carbonyl)-1-methyl-1,4,10-triazaspiro[5.6]dodecan-9-one
CID 97203552
7-[(2,6-dimethoxy-3-pyridinyl)methyl]-2-propyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135866313

Frequently Asked Questions

What is the IUPAC name of 7-(2,6-dimethoxypyridine-3-carbonyl)-2-(dimethylamino)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one?
The IUPAC name of 7-(2,6-dimethoxypyridine-3-carbonyl)-2-(dimethylamino)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one (CID 136967912) is 7-(2,6-dimethoxypyridine-3-carbonyl)-2-(dimethylamino)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one.
What is the SMILES notation for 7-(2,6-dimethoxypyridine-3-carbonyl)-2-(dimethylamino)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one?
The canonical SMILES for 7-(2,6-dimethoxypyridine-3-carbonyl)-2-(dimethylamino)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one is COc1ccc(C(=O)N2CCc3nc(N(C)C)[nH]c(=O)c3CC2)c(OC)n1.
What is the InChIKey of 7-(2,6-dimethoxypyridine-3-carbonyl)-2-(dimethylamino)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one?
The InChIKey is DYAOREQCPWKQSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O4/c1-22(2)18-19-13-8-10-23(9-7-11(13)15(24)21-18)17(25)12-5-6-14(26-3)20-16(12)27-4/h5-6H,7-10H2,1-4H3,(H,19,21,24).
What are the key properties of 7-(2,6-dimethoxypyridine-3-carbonyl)-2-(dimethylamino)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one?
7-(2,6-dimethoxypyridine-3-carbonyl)-2-(dimethylamino)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one has a molecular weight of 373.41 g/mol, XLogP of 0.49, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2,6-dimethoxypyridine-3-carbonyl)-2-(dimethylamino)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one is sourced from PubChem (CID 136967912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).