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

C18H20F3N3O4 — CID 135863586

IUPAC2-(trifluoromethyl)-7-[(2,4,6-trimethoxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESCOc1cc(OC)c(CN2CCc3c(nc(C(F)(F)F)[nH]c3=O)C2)c(OC)c1
InChIInChI=1S/C18H20F3N3O4/c1-26-10-6-14(27-2)12(15(7-10)28-3)8-24-5-4-11-13(9-24)22-17(18(19,20)21)23-16(11)25/h6-7H,4-5,8-9H2,1-3H3,(H,22,23,25)
InChIKeySFQUMWUHJJUBKQ-UHFFFAOYSA-N
MW399.37 g/mol
LogP2.37
Rot. Bonds5

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

2-(trifluoromethyl)-7-[(2,4,6-trimethoxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (PubChem CID 135863586) has the molecular formula C18H20F3N3O4 and a molecular weight of 399.37 g/mol. Its IUPAC name is 2-(trifluoromethyl)-7-[(2,4,6-trimethoxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-(trifluoromethyl)-7-[(2,4,6-trimethoxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
PubChem CID135863586
Molecular FormulaC18H20F3N3O4
Molecular Weight399.37 g/mol
Exact Mass399.14
IUPAC Name2-(trifluoromethyl)-7-[(2,4,6-trimethoxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESCOc1cc(OC)c(CN2CCc3c(nc(C(F)(F)F)[nH]c3=O)C2)c(OC)c1
InChIInChI=1S/C18H20F3N3O4/c1-26-10-6-14(27-2)12(15(7-10)28-3)8-24-5-4-11-13(9-24)22-17(18(19,20)21)23-16(11)25/h6-7H,4-5,8-9H2,1-3H3,(H,22,23,25)
InChIKeySFQUMWUHJJUBKQ-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-(2,6-Dimethoxy-phenyl)-5-dipropylamino-3-ethyl-6-methyl-3H-pyrimidin-4-one
CID 22324325
2-(2,6-Dimethoxy-phenyl)-5-dipropylamino-3,6-dimethyl-3H-pyrimidin-4-one
CID 22324332
3-Cyclopropylmethyl-2-(2,4-dimethoxy-phenyl)-5-dipropylamino-6-methyl-3H-pyrimidin-4-one
CID 44318102
2-(2,4-Dimethoxy-phenyl)-5-dipropylamino-3-ethyl-6-methyl-3H-pyrimidin-4-one
CID 22324329
2-(2,4-Dimethoxy-phenyl)-5-dipropylamino-3,6-dimethyl-3H-pyrimidin-4-one
CID 22324333
2-(2,4-Dimethoxy-phenyl)-5-dipropylamino-6-methyl-3-propyl-3H-pyrimidin-4-one
CID 22324337
2-(2-Difluoromethoxy-6-methoxy-phenyl)-5-dipropylamino-3-ethyl-6-methyl-3H-pyrimidin-4-one
CID 44462209
2-(2,4-Dimethoxy-phenyl)-5-dipropylamino-3-(2-methoxy-ethyl)-6-methyl-3H-pyrimidin-4-one
CID 44318123
2-(2,6-dimethoxyphenyl)-5-(dipropylamino)-4-methyl-1H-pyrimidin-6-one
CID 135553001
2-(2,4-dimethoxyphenyl)-5-(dipropylamino)-4-methyl-1H-pyrimidin-6-one
CID 135553004
2-[2-(difluoromethoxy)-6-methoxyphenyl]-5-(dipropylamino)-4-methyl-1H-pyrimidin-6-one
CID 136186042
4-[1-[(2,4-dimethoxyphenyl)methyl]pyrrolidin-3-yl]-2-methyl-1H-pyrimidin-6-one
CID 136760185

Frequently Asked Questions

What is the IUPAC name of 2-(trifluoromethyl)-7-[(2,4,6-trimethoxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 2-(trifluoromethyl)-7-[(2,4,6-trimethoxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (CID 135863586) is 2-(trifluoromethyl)-7-[(2,4,6-trimethoxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 2-(trifluoromethyl)-7-[(2,4,6-trimethoxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 2-(trifluoromethyl)-7-[(2,4,6-trimethoxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is COc1cc(OC)c(CN2CCc3c(nc(C(F)(F)F)[nH]c3=O)C2)c(OC)c1.
What is the InChIKey of 2-(trifluoromethyl)-7-[(2,4,6-trimethoxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The InChIKey is SFQUMWUHJJUBKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F3N3O4/c1-26-10-6-14(27-2)12(15(7-10)28-3)8-24-5-4-11-13(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-[(2,4,6-trimethoxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
2-(trifluoromethyl)-7-[(2,4,6-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-[(2,4,6-trimethoxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 135863586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).