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

C17H16Cl2F3N3O2 — CID 137046762

IUPAC5-[(3,4-dichlorophenyl)methyl]-2-(morpholin-4-ylmethyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one
SMILESO=c1[nH]c(CN2CCOCC2)nc(C(F)(F)F)c1Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C17H16Cl2F3N3O2/c18-12-2-1-10(8-13(12)19)7-11-15(17(20,21)22)23-14(24-16(11)26)9-25-3-5-27-6-4-25/h1-2,8H,3-7,9H2,(H,23,24,26)
InChIKeyGSOFSCVDULWACT-UHFFFAOYSA-N
MW422.23 g/mol
LogP3.52
Rot. Bonds4

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

5-[(3,4-dichlorophenyl)methyl]-2-(morpholin-4-ylmethyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one (PubChem CID 137046762) has the molecular formula C17H16Cl2F3N3O2 and a molecular weight of 422.23 g/mol. Its IUPAC name is 5-[(3,4-dichlorophenyl)methyl]-2-(morpholin-4-ylmethyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-[(3,4-dichlorophenyl)methyl]-2-(morpholin-4-ylmethyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one
PubChem CID137046762
Molecular FormulaC17H16Cl2F3N3O2
Molecular Weight422.23 g/mol
Exact Mass421.06
IUPAC Name5-[(3,4-dichlorophenyl)methyl]-2-(morpholin-4-ylmethyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one
SMILESO=c1[nH]c(CN2CCOCC2)nc(C(F)(F)F)c1Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C17H16Cl2F3N3O2/c18-12-2-1-10(8-13(12)19)7-11-15(17(20,21)22)23-14(24-16(11)26)9-25-3-5-27-6-4-25/h1-2,8H,3-7,9H2,(H,23,24,26)
InChIKeyGSOFSCVDULWACT-UHFFFAOYSA-N
XLogP3.52
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.23
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[(3,4-dichlorophenyl)methyl]-2-(morpholin-4-ylmethyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The IUPAC name of 5-[(3,4-dichlorophenyl)methyl]-2-(morpholin-4-ylmethyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one (CID 137046762) is 5-[(3,4-dichlorophenyl)methyl]-2-(morpholin-4-ylmethyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-[(3,4-dichlorophenyl)methyl]-2-(morpholin-4-ylmethyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 5-[(3,4-dichlorophenyl)methyl]-2-(morpholin-4-ylmethyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one is O=c1[nH]c(CN2CCOCC2)nc(C(F)(F)F)c1Cc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 5-[(3,4-dichlorophenyl)methyl]-2-(morpholin-4-ylmethyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The InChIKey is GSOFSCVDULWACT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16Cl2F3N3O2/c18-12-2-1-10(8-13(12)19)7-11-15(17(20,21)22)23-14(24-16(11)26)9-25-3-5-27-6-4-25/h1-2,8H,3-7,9H2,(H,23,24,26).
What are the key properties of 5-[(3,4-dichlorophenyl)methyl]-2-(morpholin-4-ylmethyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one?
5-[(3,4-dichlorophenyl)methyl]-2-(morpholin-4-ylmethyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one has a molecular weight of 422.23 g/mol, XLogP of 3.52, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,4-dichlorophenyl)methyl]-2-(morpholin-4-ylmethyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 137046762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).