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

C18H20F3N3O3 — CID 135863706

IUPAC7-[(2,4-dimethoxy-3-methylphenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESCOc1ccc(CN2CCc3c(nc(C(F)(F)F)[nH]c3=O)C2)c(OC)c1C
InChIInChI=1S/C18H20F3N3O3/c1-10-14(26-2)5-4-11(15(10)27-3)8-24-7-6-12-13(9-24)22-17(18(19,20)21)23-16(12)25/h4-5H,6-9H2,1-3H3,(H,22,23,25)
InChIKeyYJAIIOPJPIGJLQ-UHFFFAOYSA-N
MW383.37 g/mol
LogP2.67
Rot. Bonds4

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

7-[(2,4-dimethoxy-3-methylphenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (PubChem CID 135863706) has the molecular formula C18H20F3N3O3 and a molecular weight of 383.37 g/mol. Its IUPAC name is 7-[(2,4-dimethoxy-3-methylphenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-[(2,4-dimethoxy-3-methylphenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
PubChem CID135863706
Molecular FormulaC18H20F3N3O3
Molecular Weight383.37 g/mol
Exact Mass383.15
IUPAC Name7-[(2,4-dimethoxy-3-methylphenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESCOc1ccc(CN2CCc3c(nc(C(F)(F)F)[nH]c3=O)C2)c(OC)c1C
InChIInChI=1S/C18H20F3N3O3/c1-10-14(26-2)5-4-11(15(10)27-3)8-24-7-6-12-13(9-24)22-17(18(19,20)21)23-16(12)25/h4-5H,6-9H2,1-3H3,(H,22,23,25)
InChIKeyYJAIIOPJPIGJLQ-UHFFFAOYSA-N
XLogP2.67
TPSA67.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.37
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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-(2,6-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
6-[1-(2,4-Dimethoxy-3-methylbenzyl)-3-piperidinyl]-2-methyl-4-pyrimidinol
CID 136102601

Frequently Asked Questions

What is the IUPAC name of 7-[(2,4-dimethoxy-3-methylphenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 7-[(2,4-dimethoxy-3-methylphenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (CID 135863706) is 7-[(2,4-dimethoxy-3-methylphenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 7-[(2,4-dimethoxy-3-methylphenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 7-[(2,4-dimethoxy-3-methylphenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is COc1ccc(CN2CCc3c(nc(C(F)(F)F)[nH]c3=O)C2)c(OC)c1C.
What is the InChIKey of 7-[(2,4-dimethoxy-3-methylphenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The InChIKey is YJAIIOPJPIGJLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F3N3O3/c1-10-14(26-2)5-4-11(15(10)27-3)8-24-7-6-12-13(9-24)22-17(18(19,20)21)23-16(12)25/h4-5H,6-9H2,1-3H3,(H,22,23,25).
What are the key properties of 7-[(2,4-dimethoxy-3-methylphenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
7-[(2,4-dimethoxy-3-methylphenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one has a molecular weight of 383.37 g/mol, XLogP of 2.67, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2,4-dimethoxy-3-methylphenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 135863706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).