3-(2-methylpropoxy)-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

C20H25F3N4O2 — CID 66685431

IUPAC3-(2-methylpropoxy)-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCC(C)COn1c(N[C@@H](C)c2ccc(C(F)(F)F)cc2)nc2c(c1=O)CNCC2
InChIInChI=1S/C20H25F3N4O2/c1-12(2)11-29-27-18(28)16-10-24-9-8-17(16)26-19(27)25-13(3)14-4-6-15(7-5-14)20(21,22)23/h4-7,12-13,24H,8-11H2,1-3H3,(H,25,26)/t13-/m0/s1
InChIKeyJKQHNVKHWUKVJE-ZDUSSCGKSA-N
MW410.44 g/mol
LogP3.17
Rot. Bonds6

About 3-(2-methylpropoxy)-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

3-(2-methylpropoxy)-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 66685431) has the molecular formula C20H25F3N4O2 and a molecular weight of 410.44 g/mol. Its IUPAC name is 3-(2-methylpropoxy)-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-(2-methylpropoxy)-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
PubChem CID66685431
Molecular FormulaC20H25F3N4O2
Molecular Weight410.44 g/mol
Exact Mass410.19
IUPAC Name3-(2-methylpropoxy)-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCC(C)COn1c(N[C@@H](C)c2ccc(C(F)(F)F)cc2)nc2c(c1=O)CNCC2
InChIInChI=1S/C20H25F3N4O2/c1-12(2)11-29-27-18(28)16-10-24-9-8-17(16)26-19(27)25-13(3)14-4-6-15(7-5-14)20(21,22)23/h4-7,12-13,24H,8-11H2,1-3H3,(H,25,26)/t13-/m0/s1
InChIKeyJKQHNVKHWUKVJE-ZDUSSCGKSA-N
XLogP3.17
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.44
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-(2-methylpropoxy)-2-[1-[4-(trifluoromethyl)phenyl]ethylamino]-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 77178228
tert-butyl 3-ethoxy-4-oxo-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
CID 66685418
3-methoxy-6-propanoyl-2-[1-[4-(trifluoromethyl)phenyl]ethylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one
CID 91402045
6-[3-(4-chlorophenyl)propanoyl]-3-methoxy-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one
CID 66686094
3-methoxy-6-(1-methyl-5-thiophen-2-ylpyrazole-3-carbonyl)-2-[1-[4-(trifluoromethyl)phenyl]ethylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one
CID 66686131
6-(1H-benzimidazole-2-carbonyl)-3-propyl-2-[1-[4-(trifluoromethyl)phenyl]ethylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one
CID 146693989
3-ethyl-6-(3-methylbenzoyl)-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one
CID 70824576
3-but-2-ynyl-6-(4-methylbenzoyl)-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one;hydrochloride
CID 66689488
6-(4-chlorobenzoyl)-3-(dimethylamino)-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one;hydrochloride
CID 127024235
6-(4-chlorobenzoyl)-2-[1-(4-chlorophenyl)ethylamino]-3-methoxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one
CID 66689706
3-ethoxy-6-(2-methylbutanoyl)-2-[[4-(trifluoromethyl)phenyl]methylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one
CID 91305487
2-[1-(4-chlorophenyl)pentylamino]-3-methoxy-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 90739443

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylpropoxy)-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 3-(2-methylpropoxy)-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 66685431) is 3-(2-methylpropoxy)-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-(2-methylpropoxy)-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 3-(2-methylpropoxy)-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is CC(C)COn1c(N[C@@H](C)c2ccc(C(F)(F)F)cc2)nc2c(c1=O)CNCC2.
What is the InChIKey of 3-(2-methylpropoxy)-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The InChIKey is JKQHNVKHWUKVJE-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H25F3N4O2/c1-12(2)11-29-27-18(28)16-10-24-9-8-17(16)26-19(27)25-13(3)14-4-6-15(7-5-14)20(21,22)23/h4-7,12-13,24H,8-11H2,1-3H3,(H,25,26)/t13-/m0/s1.
What are the key properties of 3-(2-methylpropoxy)-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
3-(2-methylpropoxy)-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 410.44 g/mol, XLogP of 3.17, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylpropoxy)-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 66685431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).