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

C18H17Cl2F3N2O2 — CID 137045577

IUPAC5-[(3,4-dichlorophenyl)methyl]-2-(oxan-4-ylmethyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one
SMILESO=c1[nH]c(CC2CCOCC2)nc(C(F)(F)F)c1Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C18H17Cl2F3N2O2/c19-13-2-1-11(8-14(13)20)7-12-16(18(21,22)23)24-15(25-17(12)26)9-10-3-5-27-6-4-10/h1-2,8,10H,3-7,9H2,(H,24,25,26)
InChIKeyYNQAUUPRAXAIBD-UHFFFAOYSA-N
MW421.25 g/mol
LogP4.66
Rot. Bonds4

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

5-[(3,4-dichlorophenyl)methyl]-2-(oxan-4-ylmethyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one (PubChem CID 137045577) has the molecular formula C18H17Cl2F3N2O2 and a molecular weight of 421.25 g/mol. Its IUPAC name is 5-[(3,4-dichlorophenyl)methyl]-2-(oxan-4-ylmethyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-[(3,4-dichlorophenyl)methyl]-2-(oxan-4-ylmethyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one
PubChem CID137045577
Molecular FormulaC18H17Cl2F3N2O2
Molecular Weight421.25 g/mol
Exact Mass420.06
IUPAC Name5-[(3,4-dichlorophenyl)methyl]-2-(oxan-4-ylmethyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one
SMILESO=c1[nH]c(CC2CCOCC2)nc(C(F)(F)F)c1Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C18H17Cl2F3N2O2/c19-13-2-1-11(8-14(13)20)7-12-16(18(21,22)23)24-15(25-17(12)26)9-10-3-5-27-6-4-10/h1-2,8,10H,3-7,9H2,(H,24,25,26)
InChIKeyYNQAUUPRAXAIBD-UHFFFAOYSA-N
XLogP4.66
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.25
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[5-(3,4-Dichlorobenzyl)-6-oxo-4-(trifluoromethyl)-1,6-dihydropyrimidin-2-yl]acetonitrile
CID 137003950
2-[5-[(3,4-dichlorophenyl)methyl]-6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]acetic acid
CID 137003951
5-(3,4-Dichlorobenzyl)-2-(hydroxymethyl)-6-(trifluoromethyl)pyrimidin-4(3H)-one
CID 137003952
2-[5-(3,4-Dichlorobenzyl)-6-oxo-4-(trifluoromethyl)-1,6-dihydropyrimidin-2-yl]acetamide
CID 137003957
2-[5-[(3,4-dichlorophenyl)methyl]-6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]-N'-hydroxyethanimidamide
CID 137032509
5-(3,4-Dichlorobenzyl)-2-(morpholin-4-ylmethyl)-6-(trifluoromethyl)pyrimidin-4(3H)-one
CID 137046762
2-[5-[(3,4-dichlorophenyl)methyl]-6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]-N'-hydroxyethanimidamide
CID 137046793
Methyl [5-(3,4-dichlorobenzyl)-6-oxo-4-(trifluoromethyl)-1,6-dihydropyrimidin-2-yl]acetate
CID 137078805
5-(3,4-Dichlorobenzyl)-2-methyl-6-(trifluoromethyl)pyrimidin-4(3H)-one
CID 137079386
4-(1-amino-1-fluoro-2-methylprop-2-enyl)-5-[(3,4-dichlorophenyl)methyl]-2-(hydroxymethyl)-1H-pyrimidin-6-one
CID 137128905
2-cyclopropyl-5-[(3,4-dichlorophenyl)methyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 137151576
2-butyl-5-[(3,4-dichlorophenyl)methyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 137151579

Frequently Asked Questions

What is the IUPAC name of 5-[(3,4-dichlorophenyl)methyl]-2-(oxan-4-ylmethyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The IUPAC name of 5-[(3,4-dichlorophenyl)methyl]-2-(oxan-4-ylmethyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one (CID 137045577) is 5-[(3,4-dichlorophenyl)methyl]-2-(oxan-4-ylmethyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-[(3,4-dichlorophenyl)methyl]-2-(oxan-4-ylmethyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 5-[(3,4-dichlorophenyl)methyl]-2-(oxan-4-ylmethyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one is O=c1[nH]c(CC2CCOCC2)nc(C(F)(F)F)c1Cc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 5-[(3,4-dichlorophenyl)methyl]-2-(oxan-4-ylmethyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The InChIKey is YNQAUUPRAXAIBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17Cl2F3N2O2/c19-13-2-1-11(8-14(13)20)7-12-16(18(21,22)23)24-15(25-17(12)26)9-10-3-5-27-6-4-10/h1-2,8,10H,3-7,9H2,(H,24,25,26).
What are the key properties of 5-[(3,4-dichlorophenyl)methyl]-2-(oxan-4-ylmethyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one?
5-[(3,4-dichlorophenyl)methyl]-2-(oxan-4-ylmethyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one has a molecular weight of 421.25 g/mol, XLogP of 4.66, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,4-dichlorophenyl)methyl]-2-(oxan-4-ylmethyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 137045577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).