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

C18H21F3N4O2 — CID 136665485

IUPAC2-(dimethylamino)-7-[[4-(trifluoromethoxy)phenyl]methyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
SMILESCN(C)c1nc2c(c(=O)[nH]1)CCN(Cc1ccc(OC(F)(F)F)cc1)CC2
InChIInChI=1S/C18H21F3N4O2/c1-24(2)17-22-15-8-10-25(9-7-14(15)16(26)23-17)11-12-3-5-13(6-4-12)27-18(19,20)21/h3-6H,7-11H2,1-2H3,(H,22,23,26)
InChIKeyLMQQKNQOKQHEKC-UHFFFAOYSA-N
MW382.39 g/mol
LogP2.34
Rot. Bonds4

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

2-(dimethylamino)-7-[[4-(trifluoromethoxy)phenyl]methyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one (PubChem CID 136665485) has the molecular formula C18H21F3N4O2 and a molecular weight of 382.39 g/mol. Its IUPAC name is 2-(dimethylamino)-7-[[4-(trifluoromethoxy)phenyl]methyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one.

Molecular Properties

Compound Name2-(dimethylamino)-7-[[4-(trifluoromethoxy)phenyl]methyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
PubChem CID136665485
Molecular FormulaC18H21F3N4O2
Molecular Weight382.39 g/mol
Exact Mass382.16
IUPAC Name2-(dimethylamino)-7-[[4-(trifluoromethoxy)phenyl]methyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
SMILESCN(C)c1nc2c(c(=O)[nH]1)CCN(Cc1ccc(OC(F)(F)F)cc1)CC2
InChIInChI=1S/C18H21F3N4O2/c1-24(2)17-22-15-8-10-25(9-7-14(15)16(26)23-17)11-12-3-5-13(6-4-12)27-18(19,20)21/h3-6H,7-11H2,1-2H3,(H,22,23,26)
InChIKeyLMQQKNQOKQHEKC-UHFFFAOYSA-N
XLogP2.34
TPSA61.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.39
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[1-(2,6-difluorophenyl)ethyl]-2-[(4-methoxyphenyl)methyl-methylamino]-1H-pyrimidin-6-one
CID 135981189
7-(4-methoxyphenyl)-1,3-dimethyl-5,5-bis(trifluoromethyl)-5,8-dihydropyrimido[4,5-d]pyrimidine-2,4(1H,3H)-dione
CID 1208106
6-(4-Methoxyphenyl)-2-(4-methylpiperidin-1-yl)-4-oxo-1,4-dihydropyrimidine-5-carbonitrile
CID 135476887
4-Hydroxy-6-(4-methoxyphenyl)-2-pyrrolidin-1-ylpyrimidine-5-carbonitrile
CID 135448857
2-(benzylamino)-6-(4-methoxyphenyl)-4(3H)-pyrimidinone
CID 135414572
4-[1-(2,6-difluorophenyl)ethyl]-2-[(4-methoxyphenyl)methyl-methylamino]-5-methyl-1H-pyrimidin-6-one
CID 137175147
4-Hydroxy-6-(4-methoxyphenyl)-2-morpholino-pyrimidine-5-carbonitrile
CID 135434911
4-Hydroxy-6-(4-methoxyphenyl)-2-(octylamino)pyrimidine-5-carbonitrile
CID 135434906
2-(4-Methoxy-benzylamino)-6-trifluoromethyl-pyrimidin-4-ol
CID 136048712
2-(4-benzylpiperazin-1-yl)-6-(4-methoxyphenyl)pyrimidin-4(3H)-one
CID 135456278
2-(Cyclohexylamino)-4-hydroxy-6-(4-methoxyphenyl)pyrimidine-5-carbonitrile
CID 135434904
4-Hydroxy-6-(4-methoxyphenyl)-2-(propylamino)pyrimidine-5-carbonitrile
CID 135434907

Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)-7-[[4-(trifluoromethoxy)phenyl]methyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one?
The IUPAC name of 2-(dimethylamino)-7-[[4-(trifluoromethoxy)phenyl]methyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one (CID 136665485) is 2-(dimethylamino)-7-[[4-(trifluoromethoxy)phenyl]methyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one.
What is the SMILES notation for 2-(dimethylamino)-7-[[4-(trifluoromethoxy)phenyl]methyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one?
The canonical SMILES for 2-(dimethylamino)-7-[[4-(trifluoromethoxy)phenyl]methyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one is CN(C)c1nc2c(c(=O)[nH]1)CCN(Cc1ccc(OC(F)(F)F)cc1)CC2.
What is the InChIKey of 2-(dimethylamino)-7-[[4-(trifluoromethoxy)phenyl]methyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one?
The InChIKey is LMQQKNQOKQHEKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F3N4O2/c1-24(2)17-22-15-8-10-25(9-7-14(15)16(26)23-17)11-12-3-5-13(6-4-12)27-18(19,20)21/h3-6H,7-11H2,1-2H3,(H,22,23,26).
What are the key properties of 2-(dimethylamino)-7-[[4-(trifluoromethoxy)phenyl]methyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one?
2-(dimethylamino)-7-[[4-(trifluoromethoxy)phenyl]methyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one has a molecular weight of 382.39 g/mol, XLogP of 2.34, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)-7-[[4-(trifluoromethoxy)phenyl]methyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one is sourced from PubChem (CID 136665485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).