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

C20H28N4O — CID 136665464

IUPAC2-(dimethylamino)-7-[(4-propan-2-ylphenyl)methyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
SMILESCC(C)c1ccc(CN2CCc3nc(N(C)C)[nH]c(=O)c3CC2)cc1
InChIInChI=1S/C20H28N4O/c1-14(2)16-7-5-15(6-8-16)13-24-11-9-17-18(10-12-24)21-20(23(3)4)22-19(17)25/h5-8,14H,9-13H2,1-4H3,(H,21,22,25)
InChIKeyZDTFDRWENYRIAV-UHFFFAOYSA-N
MW340.47 g/mol
LogP2.56
Rot. Bonds4

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

2-(dimethylamino)-7-[(4-propan-2-ylphenyl)methyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one (PubChem CID 136665464) has the molecular formula C20H28N4O and a molecular weight of 340.47 g/mol. Its IUPAC name is 2-(dimethylamino)-7-[(4-propan-2-ylphenyl)methyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one.

Molecular Properties

Compound Name2-(dimethylamino)-7-[(4-propan-2-ylphenyl)methyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
PubChem CID136665464
Molecular FormulaC20H28N4O
Molecular Weight340.47 g/mol
Exact Mass340.23
IUPAC Name2-(dimethylamino)-7-[(4-propan-2-ylphenyl)methyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
SMILESCC(C)c1ccc(CN2CCc3nc(N(C)C)[nH]c(=O)c3CC2)cc1
InChIInChI=1S/C20H28N4O/c1-14(2)16-7-5-15(6-8-16)13-24-11-9-17-18(10-12-24)21-20(23(3)4)22-19(17)25/h5-8,14H,9-13H2,1-4H3,(H,21,22,25)
InChIKeyZDTFDRWENYRIAV-UHFFFAOYSA-N
XLogP2.56
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.47
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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-[[3-(trifluoromethyl)phenyl]methyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
CID 136665774
7-[(4-chlorophenyl)methyl]-2-[methyl(pyridin-3-ylmethyl)amino]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
CID 136665856
2-(dimethylamino)-7-[(3,5-dimethyl-2-pyridinyl)methyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
CID 171912131
2-(dimethylamino)-7-methyl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
CID 136880720
7-[(3-chloro-4-methylphenyl)methyl]-2-propan-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135865462
7-[(4-bromophenyl)methyl]-2-(4-methylpiperazin-1-yl)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
CID 136665826
2-methyl-7-[[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
CID 136763937
7-[(3-chloro-4-fluorophenyl)methyl]-2-propan-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135865382
6-[[4-(dimethylamino)phenyl]methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135919544
2-methyl-7-[(3-methylphenyl)methyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
CID 136763211
7-[(4-propan-2-yloxyphenyl)methyl]-2-pyridin-3-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
CID 136881657

Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)-7-[(4-propan-2-ylphenyl)methyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one?
The IUPAC name of 2-(dimethylamino)-7-[(4-propan-2-ylphenyl)methyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one (CID 136665464) is 2-(dimethylamino)-7-[(4-propan-2-ylphenyl)methyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one.
What is the SMILES notation for 2-(dimethylamino)-7-[(4-propan-2-ylphenyl)methyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one?
The canonical SMILES for 2-(dimethylamino)-7-[(4-propan-2-ylphenyl)methyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one is CC(C)c1ccc(CN2CCc3nc(N(C)C)[nH]c(=O)c3CC2)cc1.
What is the InChIKey of 2-(dimethylamino)-7-[(4-propan-2-ylphenyl)methyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one?
The InChIKey is ZDTFDRWENYRIAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O/c1-14(2)16-7-5-15(6-8-16)13-24-11-9-17-18(10-12-24)21-20(23(3)4)22-19(17)25/h5-8,14H,9-13H2,1-4H3,(H,21,22,25).
What are the key properties of 2-(dimethylamino)-7-[(4-propan-2-ylphenyl)methyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one?
2-(dimethylamino)-7-[(4-propan-2-ylphenyl)methyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one has a molecular weight of 340.47 g/mol, XLogP of 2.56, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)-7-[(4-propan-2-ylphenyl)methyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one is sourced from PubChem (CID 136665464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).