5-[(3,4-dichlorophenyl)methyl]-4-(1,1-difluoroethyl)-2-(1,2,4-triazol-1-ylmethyl)-1H-pyrimidin-6-one

C16H13Cl2F2N5O — CID 137043773

IUPAC5-[(3,4-dichlorophenyl)methyl]-4-(1,1-difluoroethyl)-2-(1,2,4-triazol-1-ylmethyl)-1H-pyrimidin-6-one
SMILESCC(F)(F)c1nc(Cn2cncn2)[nH]c(=O)c1Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C16H13Cl2F2N5O/c1-16(19,20)14-10(4-9-2-3-11(17)12(18)5-9)15(26)24-13(23-14)6-25-8-21-7-22-25/h2-3,5,7-8H,4,6H2,1H3,(H,23,24,26)
InChIKeyOITNJLHPVSGHOZ-UHFFFAOYSA-N
MW400.22 g/mol
LogP3.42
Rot. Bonds5

About 5-[(3,4-dichlorophenyl)methyl]-4-(1,1-difluoroethyl)-2-(1,2,4-triazol-1-ylmethyl)-1H-pyrimidin-6-one

5-[(3,4-dichlorophenyl)methyl]-4-(1,1-difluoroethyl)-2-(1,2,4-triazol-1-ylmethyl)-1H-pyrimidin-6-one (PubChem CID 137043773) has the molecular formula C16H13Cl2F2N5O and a molecular weight of 400.22 g/mol. Its IUPAC name is 5-[(3,4-dichlorophenyl)methyl]-4-(1,1-difluoroethyl)-2-(1,2,4-triazol-1-ylmethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-[(3,4-dichlorophenyl)methyl]-4-(1,1-difluoroethyl)-2-(1,2,4-triazol-1-ylmethyl)-1H-pyrimidin-6-one
PubChem CID137043773
Molecular FormulaC16H13Cl2F2N5O
Molecular Weight400.22 g/mol
Exact Mass399.05
IUPAC Name5-[(3,4-dichlorophenyl)methyl]-4-(1,1-difluoroethyl)-2-(1,2,4-triazol-1-ylmethyl)-1H-pyrimidin-6-one
SMILESCC(F)(F)c1nc(Cn2cncn2)[nH]c(=O)c1Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C16H13Cl2F2N5O/c1-16(19,20)14-10(4-9-2-3-11(17)12(18)5-9)15(26)24-13(23-14)6-25-8-21-7-22-25/h2-3,5,7-8H,4,6H2,1H3,(H,23,24,26)
InChIKeyOITNJLHPVSGHOZ-UHFFFAOYSA-N
XLogP3.42
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.22
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(3,4-dichlorophenyl)methyl]-4-(1,1-difluoroethyl)-2-(1,2,4-triazol-1-ylmethyl)-1H-pyrimidin-6-one?
The IUPAC name of 5-[(3,4-dichlorophenyl)methyl]-4-(1,1-difluoroethyl)-2-(1,2,4-triazol-1-ylmethyl)-1H-pyrimidin-6-one (CID 137043773) is 5-[(3,4-dichlorophenyl)methyl]-4-(1,1-difluoroethyl)-2-(1,2,4-triazol-1-ylmethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-[(3,4-dichlorophenyl)methyl]-4-(1,1-difluoroethyl)-2-(1,2,4-triazol-1-ylmethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 5-[(3,4-dichlorophenyl)methyl]-4-(1,1-difluoroethyl)-2-(1,2,4-triazol-1-ylmethyl)-1H-pyrimidin-6-one is CC(F)(F)c1nc(Cn2cncn2)[nH]c(=O)c1Cc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 5-[(3,4-dichlorophenyl)methyl]-4-(1,1-difluoroethyl)-2-(1,2,4-triazol-1-ylmethyl)-1H-pyrimidin-6-one?
The InChIKey is OITNJLHPVSGHOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Cl2F2N5O/c1-16(19,20)14-10(4-9-2-3-11(17)12(18)5-9)15(26)24-13(23-14)6-25-8-21-7-22-25/h2-3,5,7-8H,4,6H2,1H3,(H,23,24,26).
What are the key properties of 5-[(3,4-dichlorophenyl)methyl]-4-(1,1-difluoroethyl)-2-(1,2,4-triazol-1-ylmethyl)-1H-pyrimidin-6-one?
5-[(3,4-dichlorophenyl)methyl]-4-(1,1-difluoroethyl)-2-(1,2,4-triazol-1-ylmethyl)-1H-pyrimidin-6-one has a molecular weight of 400.22 g/mol, XLogP of 3.42, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,4-dichlorophenyl)methyl]-4-(1,1-difluoroethyl)-2-(1,2,4-triazol-1-ylmethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 137043773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).