3-[(4-chlorophenyl)methyl]-2,4-dioxo-1-[3-(trifluoromethyl)phenyl]pyrimidine-5-carbonitrile

C19H11ClF3N3O2 — CID 2821961

IUPAC3-[(4-chlorophenyl)methyl]-2,4-dioxo-1-[3-(trifluoromethyl)phenyl]pyrimidine-5-carbonitrile
SMILESN#Cc1cn(-c2cccc(C(F)(F)F)c2)c(=O)n(Cc2ccc(Cl)cc2)c1=O
InChIInChI=1S/C19H11ClF3N3O2/c20-15-6-4-12(5-7-15)10-26-17(27)13(9-24)11-25(18(26)28)16-3-1-2-14(8-16)19(21,22)23/h1-8,11H,10H2
InChIKeyRKAMRBDAPQVDBC-UHFFFAOYSA-N
MW405.76 g/mol
LogP3.59
Rot. Bonds3

About 3-[(4-chlorophenyl)methyl]-2,4-dioxo-1-[3-(trifluoromethyl)phenyl]pyrimidine-5-carbonitrile

3-[(4-chlorophenyl)methyl]-2,4-dioxo-1-[3-(trifluoromethyl)phenyl]pyrimidine-5-carbonitrile (PubChem CID 2821961) has the molecular formula C19H11ClF3N3O2 and a molecular weight of 405.76 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)methyl]-2,4-dioxo-1-[3-(trifluoromethyl)phenyl]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name3-[(4-chlorophenyl)methyl]-2,4-dioxo-1-[3-(trifluoromethyl)phenyl]pyrimidine-5-carbonitrile
PubChem CID2821961
Molecular FormulaC19H11ClF3N3O2
Molecular Weight405.76 g/mol
Exact Mass405.05
IUPAC Name3-[(4-chlorophenyl)methyl]-2,4-dioxo-1-[3-(trifluoromethyl)phenyl]pyrimidine-5-carbonitrile
SMILESN#Cc1cn(-c2cccc(C(F)(F)F)c2)c(=O)n(Cc2ccc(Cl)cc2)c1=O
InChIInChI=1S/C19H11ClF3N3O2/c20-15-6-4-12(5-7-15)10-26-17(27)13(9-24)11-25(18(26)28)16-3-1-2-14(8-16)19(21,22)23/h1-8,11H,10H2
InChIKeyRKAMRBDAPQVDBC-UHFFFAOYSA-N
XLogP3.59
TPSA67.79 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.76
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(4-chlorophenyl)methyl]-2-oxo-6-(trifluoromethyl)pyridine-3-carbonitrile
CID 3850946
5-cyano-2-oxo-1-[3-(trifluoromethyl)phenyl]pyrimidin-4-olate
CID 51372824
2,4-dioxo-3-propan-2-yl-1-[4-(trifluoromethyl)phenyl]pyrimidine-5-carbonitrile
CID 167497603
1-[2-fluoro-4-(trifluoromethyl)phenyl]-2,4-dioxo-3-(trichloromethylsulfanyl)pyrimidine-5-carbonitrile
CID 20519643
1-[(4-chlorophenyl)methyl]-6-oxo-N-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
CID 3778980
7-[(4-chlorophenyl)methyl]-3-methyl-1-propyl-8-[[3-(trifluoromethyl)phenyl]methyl]purine-2,6-dione
CID 144789023
3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]pyrimidine-5-carbonitrile
CID 118064614
1-[(2,6-dichlorophenyl)methyl]-2-oxo-5-[3-(trifluoromethyl)phenyl]pyridine-3-carbonitrile
CID 3401702
3-chloro-4-[(4-chlorophenyl)methylamino]-1-[3-(trifluoromethyl)phenyl]pyrrole-2,5-dione
CID 155806126
(4R)-4-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]-1-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one
CID 40836236
1-[(4-chlorophenyl)methyl]-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine
CID 22195771
2-(4-chlorophenyl)-N-(2-methylpropyl)-3,5-dioxo-4-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazine-6-carboxamide
CID 42835808

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenyl)methyl]-2,4-dioxo-1-[3-(trifluoromethyl)phenyl]pyrimidine-5-carbonitrile?
The IUPAC name of 3-[(4-chlorophenyl)methyl]-2,4-dioxo-1-[3-(trifluoromethyl)phenyl]pyrimidine-5-carbonitrile (CID 2821961) is 3-[(4-chlorophenyl)methyl]-2,4-dioxo-1-[3-(trifluoromethyl)phenyl]pyrimidine-5-carbonitrile.
What is the SMILES notation for 3-[(4-chlorophenyl)methyl]-2,4-dioxo-1-[3-(trifluoromethyl)phenyl]pyrimidine-5-carbonitrile?
The canonical SMILES for 3-[(4-chlorophenyl)methyl]-2,4-dioxo-1-[3-(trifluoromethyl)phenyl]pyrimidine-5-carbonitrile is N#Cc1cn(-c2cccc(C(F)(F)F)c2)c(=O)n(Cc2ccc(Cl)cc2)c1=O.
What is the InChIKey of 3-[(4-chlorophenyl)methyl]-2,4-dioxo-1-[3-(trifluoromethyl)phenyl]pyrimidine-5-carbonitrile?
The InChIKey is RKAMRBDAPQVDBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11ClF3N3O2/c20-15-6-4-12(5-7-15)10-26-17(27)13(9-24)11-25(18(26)28)16-3-1-2-14(8-16)19(21,22)23/h1-8,11H,10H2.
What are the key properties of 3-[(4-chlorophenyl)methyl]-2,4-dioxo-1-[3-(trifluoromethyl)phenyl]pyrimidine-5-carbonitrile?
3-[(4-chlorophenyl)methyl]-2,4-dioxo-1-[3-(trifluoromethyl)phenyl]pyrimidine-5-carbonitrile has a molecular weight of 405.76 g/mol, XLogP of 3.59, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenyl)methyl]-2,4-dioxo-1-[3-(trifluoromethyl)phenyl]pyrimidine-5-carbonitrile is sourced from PubChem (CID 2821961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).