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

C20H25F3N4O2 — CID 77178228

IUPAC3-(2-methylpropoxy)-2-[1-[4-(trifluoromethyl)phenyl]ethylamino]-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCC(C)COn1c(NC(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)
InChIKeyJKQHNVKHWUKVJE-UHFFFAOYSA-N
MW410.44 g/mol
LogP3.17
Rot. Bonds6

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

3-(2-methylpropoxy)-2-[1-[4-(trifluoromethyl)phenyl]ethylamino]-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 77178228) has the molecular formula C20H25F3N4O2 and a molecular weight of 410.44 g/mol. Its IUPAC name is 3-(2-methylpropoxy)-2-[1-[4-(trifluoromethyl)phenyl]ethylamino]-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-(2-methylpropoxy)-2-[1-[4-(trifluoromethyl)phenyl]ethylamino]-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
PubChem CID77178228
Molecular FormulaC20H25F3N4O2
Molecular Weight410.44 g/mol
Exact Mass410.19
IUPAC Name3-(2-methylpropoxy)-2-[1-[4-(trifluoromethyl)phenyl]ethylamino]-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCC(C)COn1c(NC(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)
InChIKeyJKQHNVKHWUKVJE-UHFFFAOYSA-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

4-[3-ethoxy-4-oxo-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl]benzonitrile
CID 57378695
3-fluoro-4-[3-(2-methylpropoxy)-4-oxo-2-[1-[4-(trifluoromethyl)phenyl]ethylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl]benzonitrile
CID 66685752
4-[3-methoxy-4-oxo-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl]benzonitrile
CID 66685988
6-(3,4-dimethylbenzoyl)-3-methoxy-2-[1-[4-(trifluoromethyl)phenyl]ethylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one
CID 66686119
6-(4-ethenylbenzoyl)-3-methoxy-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one
CID 66686124
6-(3-fluoro-4-methylbenzoyl)-3-methoxy-2-[1-[4-(trifluoromethyl)phenyl]ethylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one
CID 66686125
3-fluoro-4-[3-(2-methylpropoxy)-4-oxo-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl]benzonitrile
CID 66688869
6-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-3-methoxy-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one
CID 66689034
6-(3-fluoro-4-methylbenzoyl)-3-methoxy-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one
CID 66689419
6-(3,4-dimethylbenzoyl)-3-methoxy-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one
CID 66689597
4-[3-methoxy-4-oxo-2-[1-[4-(trifluoromethyl)phenyl]ethylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl]benzonitrile
CID 77178308
4-[3-ethoxy-4-oxo-2-[[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl]benzonitrile
CID 122197736

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylpropoxy)-2-[1-[4-(trifluoromethyl)phenyl]ethylamino]-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 3-(2-methylpropoxy)-2-[1-[4-(trifluoromethyl)phenyl]ethylamino]-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 77178228) is 3-(2-methylpropoxy)-2-[1-[4-(trifluoromethyl)phenyl]ethylamino]-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-(2-methylpropoxy)-2-[1-[4-(trifluoromethyl)phenyl]ethylamino]-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 3-(2-methylpropoxy)-2-[1-[4-(trifluoromethyl)phenyl]ethylamino]-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is CC(C)COn1c(NC(C)c2ccc(C(F)(F)F)cc2)nc2c(c1=O)CNCC2.
What is the InChIKey of 3-(2-methylpropoxy)-2-[1-[4-(trifluoromethyl)phenyl]ethylamino]-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The InChIKey is JKQHNVKHWUKVJE-UHFFFAOYSA-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).
What are the key properties of 3-(2-methylpropoxy)-2-[1-[4-(trifluoromethyl)phenyl]ethylamino]-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
3-(2-methylpropoxy)-2-[1-[4-(trifluoromethyl)phenyl]ethylamino]-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-[1-[4-(trifluoromethyl)phenyl]ethylamino]-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 77178228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).