2-(trifluoromethyl)-6-[(2,3,4-trimethoxyphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

C18H20F3N3O4 — CID 135916550

IUPAC2-(trifluoromethyl)-6-[(2,3,4-trimethoxyphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCOc1ccc(CN2CCc3nc(C(F)(F)F)[nH]c(=O)c3C2)c(OC)c1OC
InChIInChI=1S/C18H20F3N3O4/c1-26-13-5-4-10(14(27-2)15(13)28-3)8-24-7-6-12-11(9-24)16(25)23-17(22-12)18(19,20)21/h4-5H,6-9H2,1-3H3,(H,22,23,25)
InChIKeyZSJJPZBVNMBDKD-UHFFFAOYSA-N
MW399.37 g/mol
LogP2.37
Rot. Bonds5

About 2-(trifluoromethyl)-6-[(2,3,4-trimethoxyphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

2-(trifluoromethyl)-6-[(2,3,4-trimethoxyphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 135916550) has the molecular formula C18H20F3N3O4 and a molecular weight of 399.37 g/mol. Its IUPAC name is 2-(trifluoromethyl)-6-[(2,3,4-trimethoxyphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-(trifluoromethyl)-6-[(2,3,4-trimethoxyphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
PubChem CID135916550
Molecular FormulaC18H20F3N3O4
Molecular Weight399.37 g/mol
Exact Mass399.14
IUPAC Name2-(trifluoromethyl)-6-[(2,3,4-trimethoxyphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCOc1ccc(CN2CCc3nc(C(F)(F)F)[nH]c(=O)c3C2)c(OC)c1OC
InChIInChI=1S/C18H20F3N3O4/c1-26-13-5-4-10(14(27-2)15(13)28-3)8-24-7-6-12-11(9-24)16(25)23-17(22-12)18(19,20)21/h4-5H,6-9H2,1-3H3,(H,22,23,25)
InChIKeyZSJJPZBVNMBDKD-UHFFFAOYSA-N
XLogP2.37
TPSA76.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.37
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(3,4,5-Trimethoxyphenyl)pyrido[1,2-a]pyrimidin-4-one
CID 122393958
2-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)-N-[1-(3,4,5-trimethoxyphenyl)ethyl]acetamide
CID 136140390
(E)-1,1,1-trifluoro-4-[methyl-[(2,3,4-trimethoxyphenyl)methyl]amino]pent-3-en-2-one
CID 8003257
2-[(3,4,5-trimethoxybenzyl)amino]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one
CID 136240502
4-(trifluoromethyl)-2-[(3,4,5-trimethoxyphenyl)methylamino]-1H-pyrimidin-6-one
CID 172437224
2-(Dimethylamino)-7-[(2,4,5-trimethoxyphenyl)methyl]-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-D]azepin-4-one
CID 136665481
9-Methyl-2-(2,3,4-trimethoxyphenyl)-3H,4H,10AH-chromeno[2,3-D]pyrimidin-4-one
CID 22425398
6H-Pyrrolo[3',4':4,5]pyrido[2,3-d]pyrimidin-6-one, 1,3-diamino-8,9-dihydro-8-[(3,4,5-trimethoxyphenyl)methyl]-
CID 135401172
2-(Dimethylamino)-7-[(2,3,4-trimethoxyphenyl)methyl]-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-D]azepin-4-one
CID 136665479
2-(Dimethylamino)-7-[(3,4,5-trimethoxyphenyl)methyl]-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-D]azepin-4-one
CID 136665486
2-(Morpholin-4-YL)-7-[(2,3,4-trimethoxyphenyl)methyl]-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-D]azepin-4-one
CID 136665490
2-(4-Methylpiperazin-1-YL)-7-[(2,4,5-trimethoxyphenyl)methyl]-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-D]azepin-4-one
CID 136665510

Frequently Asked Questions

What is the IUPAC name of 2-(trifluoromethyl)-6-[(2,3,4-trimethoxyphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 2-(trifluoromethyl)-6-[(2,3,4-trimethoxyphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 135916550) is 2-(trifluoromethyl)-6-[(2,3,4-trimethoxyphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-(trifluoromethyl)-6-[(2,3,4-trimethoxyphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 2-(trifluoromethyl)-6-[(2,3,4-trimethoxyphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is COc1ccc(CN2CCc3nc(C(F)(F)F)[nH]c(=O)c3C2)c(OC)c1OC.
What is the InChIKey of 2-(trifluoromethyl)-6-[(2,3,4-trimethoxyphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The InChIKey is ZSJJPZBVNMBDKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F3N3O4/c1-26-13-5-4-10(14(27-2)15(13)28-3)8-24-7-6-12-11(9-24)16(25)23-17(22-12)18(19,20)21/h4-5H,6-9H2,1-3H3,(H,22,23,25).
What are the key properties of 2-(trifluoromethyl)-6-[(2,3,4-trimethoxyphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
2-(trifluoromethyl)-6-[(2,3,4-trimethoxyphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 399.37 g/mol, XLogP of 2.37, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(trifluoromethyl)-6-[(2,3,4-trimethoxyphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 135916550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).