2-[5-[(3,4-dichlorophenyl)methyl]-6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]acetonitrile

C14H8Cl2F3N3O — CID 137003950

IUPAC2-[5-[(3,4-dichlorophenyl)methyl]-6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]acetonitrile
SMILESN#CCc1nc(C(F)(F)F)c(Cc2ccc(Cl)c(Cl)c2)c(=O)[nH]1
InChIInChI=1S/C14H8Cl2F3N3O/c15-9-2-1-7(6-10(9)16)5-8-12(14(17,18)19)21-11(3-4-20)22-13(8)23/h1-2,6H,3,5H2,(H,21,22,23)
InChIKeyRXQPVJTUEYPOGR-UHFFFAOYSA-N
MW362.14 g/mol
LogP3.75
Rot. Bonds3

About 2-[5-[(3,4-dichlorophenyl)methyl]-6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]acetonitrile

2-[5-[(3,4-dichlorophenyl)methyl]-6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]acetonitrile (PubChem CID 137003950) has the molecular formula C14H8Cl2F3N3O and a molecular weight of 362.14 g/mol. Its IUPAC name is 2-[5-[(3,4-dichlorophenyl)methyl]-6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[5-[(3,4-dichlorophenyl)methyl]-6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]acetonitrile
PubChem CID137003950
Molecular FormulaC14H8Cl2F3N3O
Molecular Weight362.14 g/mol
Exact Mass361.00
IUPAC Name2-[5-[(3,4-dichlorophenyl)methyl]-6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]acetonitrile
SMILESN#CCc1nc(C(F)(F)F)c(Cc2ccc(Cl)c(Cl)c2)c(=O)[nH]1
InChIInChI=1S/C14H8Cl2F3N3O/c15-9-2-1-7(6-10(9)16)5-8-12(14(17,18)19)21-11(3-4-20)22-13(8)23/h1-2,6H,3,5H2,(H,21,22,23)
InChIKeyRXQPVJTUEYPOGR-UHFFFAOYSA-N
XLogP3.75
TPSA69.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.14
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[(3,4-dichlorophenyl)methyl]-6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]acetonitrile?
The IUPAC name of 2-[5-[(3,4-dichlorophenyl)methyl]-6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]acetonitrile (CID 137003950) is 2-[5-[(3,4-dichlorophenyl)methyl]-6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]acetonitrile.
What is the SMILES notation for 2-[5-[(3,4-dichlorophenyl)methyl]-6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]acetonitrile?
The canonical SMILES for 2-[5-[(3,4-dichlorophenyl)methyl]-6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]acetonitrile is N#CCc1nc(C(F)(F)F)c(Cc2ccc(Cl)c(Cl)c2)c(=O)[nH]1.
What is the InChIKey of 2-[5-[(3,4-dichlorophenyl)methyl]-6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]acetonitrile?
The InChIKey is RXQPVJTUEYPOGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8Cl2F3N3O/c15-9-2-1-7(6-10(9)16)5-8-12(14(17,18)19)21-11(3-4-20)22-13(8)23/h1-2,6H,3,5H2,(H,21,22,23).
What are the key properties of 2-[5-[(3,4-dichlorophenyl)methyl]-6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]acetonitrile?
2-[5-[(3,4-dichlorophenyl)methyl]-6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]acetonitrile has a molecular weight of 362.14 g/mol, XLogP of 3.75, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(3,4-dichlorophenyl)methyl]-6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]acetonitrile is sourced from PubChem (CID 137003950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).