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

C11H18N4O — CID 136880720

IUPAC2-(dimethylamino)-7-methyl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
SMILESCN1CCc2nc(N(C)C)[nH]c(=O)c2CC1
InChIInChI=1S/C11H18N4O/c1-14(2)11-12-9-5-7-15(3)6-4-8(9)10(16)13-11/h4-7H2,1-3H3,(H,12,13,16)
InChIKeyLEBKYLIGJCQBKB-UHFFFAOYSA-N
MW222.29 g/mol
LogP-0.13
Rot. Bonds1

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

2-(dimethylamino)-7-methyl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one (PubChem CID 136880720) has the molecular formula C11H18N4O and a molecular weight of 222.29 g/mol. Its IUPAC name is 2-(dimethylamino)-7-methyl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one.

Molecular Properties

Compound Name2-(dimethylamino)-7-methyl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
PubChem CID136880720
Molecular FormulaC11H18N4O
Molecular Weight222.29 g/mol
Exact Mass222.15
IUPAC Name2-(dimethylamino)-7-methyl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
SMILESCN1CCc2nc(N(C)C)[nH]c(=O)c2CC1
InChIInChI=1S/C11H18N4O/c1-14(2)11-12-9-5-7-15(3)6-4-8(9)10(16)13-11/h4-7H2,1-3H3,(H,12,13,16)
InChIKeyLEBKYLIGJCQBKB-UHFFFAOYSA-N
XLogP-0.13
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.29
LogP ≤ 5-0.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(dimethylamino)-7-[(4-propan-2-ylphenyl)methyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
CID 136665464
2-(dimethylamino)-7-[(3,5-dimethyl-2-pyridinyl)methyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
CID 171912131
7-[(5-chloro-2-fluorophenyl)methyl]-2-(dimethylamino)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
CID 136665776
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
7-(2,6-dimethoxypyridine-3-carbonyl)-2-(dimethylamino)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
CID 136967912
2-(dimethylamino)-7-[[3-(trifluoromethyl)phenyl]methyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
CID 136665774
7-[2-(1,3-dihydroisoindol-2-yl)acetyl]-2-(dimethylamino)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136998405
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
2-chloro-6-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136982066
2-(dimethylamino)-7-[(5S)-5-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carbonyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136883847
7-[3-(dimethylamino)benzoyl]-2-methyl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
CID 136967939

Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)-7-methyl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one?
The IUPAC name of 2-(dimethylamino)-7-methyl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one (CID 136880720) is 2-(dimethylamino)-7-methyl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one.
What is the SMILES notation for 2-(dimethylamino)-7-methyl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one?
The canonical SMILES for 2-(dimethylamino)-7-methyl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one is CN1CCc2nc(N(C)C)[nH]c(=O)c2CC1.
What is the InChIKey of 2-(dimethylamino)-7-methyl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one?
The InChIKey is LEBKYLIGJCQBKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4O/c1-14(2)11-12-9-5-7-15(3)6-4-8(9)10(16)13-11/h4-7H2,1-3H3,(H,12,13,16).
What are the key properties of 2-(dimethylamino)-7-methyl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one?
2-(dimethylamino)-7-methyl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one has a molecular weight of 222.29 g/mol, XLogP of -0.13, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)-7-methyl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one is sourced from PubChem (CID 136880720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).