2-butyl-5-[(3,4-dichlorophenyl)methyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one

C16H15Cl2F3N2O — CID 137151579

IUPAC2-butyl-5-[(3,4-dichlorophenyl)methyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one
SMILESCCCCc1nc(C(F)(F)F)c(Cc2ccc(Cl)c(Cl)c2)c(=O)[nH]1
InChIInChI=1S/C16H15Cl2F3N2O/c1-2-3-4-13-22-14(16(19,20)21)10(15(24)23-13)7-9-5-6-11(17)12(18)8-9/h5-6,8H,2-4,7H2,1H3,(H,22,23,24)
InChIKeyHFVALRRRICRGFZ-UHFFFAOYSA-N
MW379.21 g/mol
LogP5.03
Rot. Bonds5

About 2-butyl-5-[(3,4-dichlorophenyl)methyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one

2-butyl-5-[(3,4-dichlorophenyl)methyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one (PubChem CID 137151579) has the molecular formula C16H15Cl2F3N2O and a molecular weight of 379.21 g/mol. Its IUPAC name is 2-butyl-5-[(3,4-dichlorophenyl)methyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-butyl-5-[(3,4-dichlorophenyl)methyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one
PubChem CID137151579
Molecular FormulaC16H15Cl2F3N2O
Molecular Weight379.21 g/mol
Exact Mass378.05
IUPAC Name2-butyl-5-[(3,4-dichlorophenyl)methyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one
SMILESCCCCc1nc(C(F)(F)F)c(Cc2ccc(Cl)c(Cl)c2)c(=O)[nH]1
InChIInChI=1S/C16H15Cl2F3N2O/c1-2-3-4-13-22-14(16(19,20)21)10(15(24)23-13)7-9-5-6-11(17)12(18)8-9/h5-6,8H,2-4,7H2,1H3,(H,22,23,24)
InChIKeyHFVALRRRICRGFZ-UHFFFAOYSA-N
XLogP5.03
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.21
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-butyl-5-[(3,4-dichlorophenyl)methyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The IUPAC name of 2-butyl-5-[(3,4-dichlorophenyl)methyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one (CID 137151579) is 2-butyl-5-[(3,4-dichlorophenyl)methyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-butyl-5-[(3,4-dichlorophenyl)methyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 2-butyl-5-[(3,4-dichlorophenyl)methyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one is CCCCc1nc(C(F)(F)F)c(Cc2ccc(Cl)c(Cl)c2)c(=O)[nH]1.
What is the InChIKey of 2-butyl-5-[(3,4-dichlorophenyl)methyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The InChIKey is HFVALRRRICRGFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15Cl2F3N2O/c1-2-3-4-13-22-14(16(19,20)21)10(15(24)23-13)7-9-5-6-11(17)12(18)8-9/h5-6,8H,2-4,7H2,1H3,(H,22,23,24).
What are the key properties of 2-butyl-5-[(3,4-dichlorophenyl)methyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one?
2-butyl-5-[(3,4-dichlorophenyl)methyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one has a molecular weight of 379.21 g/mol, XLogP of 5.03, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-5-[(3,4-dichlorophenyl)methyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 137151579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).