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

C18H20F3N3O4 — CID 135863546

IUPAC2-(trifluoromethyl)-7-[(2,4,5-trimethoxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESCOc1cc(OC)c(OC)cc1CN1CCc2c(nc(C(F)(F)F)[nH]c2=O)C1
InChIInChI=1S/C18H20F3N3O4/c1-26-13-7-15(28-3)14(27-2)6-10(13)8-24-5-4-11-12(9-24)22-17(18(19,20)21)23-16(11)25/h6-7H,4-5,8-9H2,1-3H3,(H,22,23,25)
InChIKeyCKEMDPDUNVTMNA-UHFFFAOYSA-N
MW399.37 g/mol
LogP2.37
Rot. Bonds5

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

2-(trifluoromethyl)-7-[(2,4,5-trimethoxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (PubChem CID 135863546) has the molecular formula C18H20F3N3O4 and a molecular weight of 399.37 g/mol. Its IUPAC name is 2-(trifluoromethyl)-7-[(2,4,5-trimethoxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-(trifluoromethyl)-7-[(2,4,5-trimethoxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
PubChem CID135863546
Molecular FormulaC18H20F3N3O4
Molecular Weight399.37 g/mol
Exact Mass399.14
IUPAC Name2-(trifluoromethyl)-7-[(2,4,5-trimethoxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESCOc1cc(OC)c(OC)cc1CN1CCc2c(nc(C(F)(F)F)[nH]c2=O)C1
InChIInChI=1S/C18H20F3N3O4/c1-26-13-7-15(28-3)14(27-2)6-10(13)8-24-5-4-11-12(9-24)22-17(18(19,20)21)23-16(11)25/h6-7H,4-5,8-9H2,1-3H3,(H,22,23,25)
InChIKeyCKEMDPDUNVTMNA-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-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)-N-[1-(3,4,5-trimethoxyphenyl)ethyl]acetamide
CID 136140390
2-[(3,4,5-trimethoxybenzyl)amino]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one
CID 136240502
2-(Dimethylamino)-7-[(2,4,5-trimethoxyphenyl)methyl]-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-D]azepin-4-one
CID 136665481
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-(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
2-(4-Methylpiperazin-1-YL)-7-[(3,4,5-trimethoxyphenyl)methyl]-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-D]azepin-4-one
CID 136665524
2-(Morpholin-4-YL)-7-[(2,4,5-trimethoxyphenyl)methyl]-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-D]azepin-4-one
CID 136816259
2-(4-Methylpiperazin-1-YL)-7-[(2,3,4-trimethoxyphenyl)methyl]-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-D]azepin-4-one
CID 137032191
7-[(2-Hydroxy-4-methoxyphenyl)methyl]-2-methyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135674534
2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]-N-[(2,4,5-trimethoxyphenyl)methyl]acetamide
CID 8215943

Frequently Asked Questions

What is the IUPAC name of 2-(trifluoromethyl)-7-[(2,4,5-trimethoxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 2-(trifluoromethyl)-7-[(2,4,5-trimethoxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (CID 135863546) is 2-(trifluoromethyl)-7-[(2,4,5-trimethoxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 2-(trifluoromethyl)-7-[(2,4,5-trimethoxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 2-(trifluoromethyl)-7-[(2,4,5-trimethoxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is COc1cc(OC)c(OC)cc1CN1CCc2c(nc(C(F)(F)F)[nH]c2=O)C1.
What is the InChIKey of 2-(trifluoromethyl)-7-[(2,4,5-trimethoxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The InChIKey is CKEMDPDUNVTMNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F3N3O4/c1-26-13-7-15(28-3)14(27-2)6-10(13)8-24-5-4-11-12(9-24)22-17(18(19,20)21)23-16(11)25/h6-7H,4-5,8-9H2,1-3H3,(H,22,23,25).
What are the key properties of 2-(trifluoromethyl)-7-[(2,4,5-trimethoxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
2-(trifluoromethyl)-7-[(2,4,5-trimethoxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-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)-7-[(2,4,5-trimethoxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 135863546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).