6-[[1-[(3,4-dichlorophenyl)methyl]pyrrol-2-yl]methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

C20H17Cl2F3N4O — CID 135946342

IUPAC6-[[1-[(3,4-dichlorophenyl)methyl]pyrrol-2-yl]methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(C(F)(F)F)nc2c1CN(Cc1cccn1Cc1ccc(Cl)c(Cl)c1)CC2
InChIInChI=1S/C20H17Cl2F3N4O/c21-15-4-3-12(8-16(15)22)9-29-6-1-2-13(29)10-28-7-5-17-14(11-28)18(30)27-19(26-17)20(23,24)25/h1-4,6,8H,5,7,9-11H2,(H,26,27,30)
InChIKeyOCDDDGXIUSWFLQ-UHFFFAOYSA-N
MW457.28 g/mol
LogP4.50
Rot. Bonds4

About 6-[[1-[(3,4-dichlorophenyl)methyl]pyrrol-2-yl]methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

6-[[1-[(3,4-dichlorophenyl)methyl]pyrrol-2-yl]methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 135946342) has the molecular formula C20H17Cl2F3N4O and a molecular weight of 457.28 g/mol. Its IUPAC name is 6-[[1-[(3,4-dichlorophenyl)methyl]pyrrol-2-yl]methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-[[1-[(3,4-dichlorophenyl)methyl]pyrrol-2-yl]methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
PubChem CID135946342
Molecular FormulaC20H17Cl2F3N4O
Molecular Weight457.28 g/mol
Exact Mass456.07
IUPAC Name6-[[1-[(3,4-dichlorophenyl)methyl]pyrrol-2-yl]methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(C(F)(F)F)nc2c1CN(Cc1cccn1Cc1ccc(Cl)c(Cl)c1)CC2
InChIInChI=1S/C20H17Cl2F3N4O/c21-15-4-3-12(8-16(15)22)9-29-6-1-2-13(29)10-28-7-5-17-14(11-28)18(30)27-19(26-17)20(23,24)25/h1-4,6,8H,5,7,9-11H2,(H,26,27,30)
InChIKeyOCDDDGXIUSWFLQ-UHFFFAOYSA-N
XLogP4.50
TPSA53.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.28
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-[(3-chloro-4-fluorophenyl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135918667
6-[(3-chloro-4-methylphenyl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135918747
6-[(3,4-dimethylphenyl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135918407
6-[(2,3-dichlorophenyl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135916610
6-[(3-chloro-2,6-difluorophenyl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135918587
4-[[4-oxo-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl]methyl]benzonitrile
CID 135919824
6-[[4-(dimethylamino)phenyl]methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135919544
6-[(3,4-dichlorophenyl)methyl]-2-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135674510
6-[(4-butoxyphenyl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135919365
6-[(2-bromophenyl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135917390
6-(pyridin-2-ylmethyl)-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135916430
6-[[1-[(4-methoxyphenyl)methyl]pyrrol-2-yl]methyl]-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135947211

Frequently Asked Questions

What is the IUPAC name of 6-[[1-[(3,4-dichlorophenyl)methyl]pyrrol-2-yl]methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 6-[[1-[(3,4-dichlorophenyl)methyl]pyrrol-2-yl]methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 135946342) is 6-[[1-[(3,4-dichlorophenyl)methyl]pyrrol-2-yl]methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 6-[[1-[(3,4-dichlorophenyl)methyl]pyrrol-2-yl]methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 6-[[1-[(3,4-dichlorophenyl)methyl]pyrrol-2-yl]methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is O=c1[nH]c(C(F)(F)F)nc2c1CN(Cc1cccn1Cc1ccc(Cl)c(Cl)c1)CC2.
What is the InChIKey of 6-[[1-[(3,4-dichlorophenyl)methyl]pyrrol-2-yl]methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The InChIKey is OCDDDGXIUSWFLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17Cl2F3N4O/c21-15-4-3-12(8-16(15)22)9-29-6-1-2-13(29)10-28-7-5-17-14(11-28)18(30)27-19(26-17)20(23,24)25/h1-4,6,8H,5,7,9-11H2,(H,26,27,30).
What are the key properties of 6-[[1-[(3,4-dichlorophenyl)methyl]pyrrol-2-yl]methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
6-[[1-[(3,4-dichlorophenyl)methyl]pyrrol-2-yl]methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 457.28 g/mol, XLogP of 4.50, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[1-[(3,4-dichlorophenyl)methyl]pyrrol-2-yl]methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 135946342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).