1-[2-(4,5-dimethyl-6-oxopyrimidin-1-yl)ethyl]-3-(3-fluoro-4-methylphenyl)urea

C16H19FN4O2 — CID 71795202

IUPAC1-[2-(4,5-dimethyl-6-oxopyrimidin-1-yl)ethyl]-3-(3-fluoro-4-methylphenyl)urea
SMILESCc1ccc(NC(=O)NCCn2cnc(C)c(C)c2=O)cc1F
InChIInChI=1S/C16H19FN4O2/c1-10-4-5-13(8-14(10)17)20-16(23)18-6-7-21-9-19-12(3)11(2)15(21)22/h4-5,8-9H,6-7H2,1-3H3,(H2,18,20,23)
InChIKeyNINACGBFMOGOPT-UHFFFAOYSA-N
MW318.35 g/mol
LogP2.13
Rot. Bonds4

About 1-[2-(4,5-dimethyl-6-oxopyrimidin-1-yl)ethyl]-3-(3-fluoro-4-methylphenyl)urea

1-[2-(4,5-dimethyl-6-oxopyrimidin-1-yl)ethyl]-3-(3-fluoro-4-methylphenyl)urea (PubChem CID 71795202) has the molecular formula C16H19FN4O2 and a molecular weight of 318.35 g/mol. Its IUPAC name is 1-[2-(4,5-dimethyl-6-oxopyrimidin-1-yl)ethyl]-3-(3-fluoro-4-methylphenyl)urea.

Molecular Properties

Compound Name1-[2-(4,5-dimethyl-6-oxopyrimidin-1-yl)ethyl]-3-(3-fluoro-4-methylphenyl)urea
PubChem CID71795202
Molecular FormulaC16H19FN4O2
Molecular Weight318.35 g/mol
Exact Mass318.15
IUPAC Name1-[2-(4,5-dimethyl-6-oxopyrimidin-1-yl)ethyl]-3-(3-fluoro-4-methylphenyl)urea
SMILESCc1ccc(NC(=O)NCCn2cnc(C)c(C)c2=O)cc1F
InChIInChI=1S/C16H19FN4O2/c1-10-4-5-13(8-14(10)17)20-16(23)18-6-7-21-9-19-12(3)11(2)15(21)22/h4-5,8-9H,6-7H2,1-3H3,(H2,18,20,23)
InChIKeyNINACGBFMOGOPT-UHFFFAOYSA-N
XLogP2.13
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.35
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4,5-dimethyl-6-oxopyrimidin-1-yl)ethyl]-3-(3-fluoro-4-methylphenyl)urea?
The IUPAC name of 1-[2-(4,5-dimethyl-6-oxopyrimidin-1-yl)ethyl]-3-(3-fluoro-4-methylphenyl)urea (CID 71795202) is 1-[2-(4,5-dimethyl-6-oxopyrimidin-1-yl)ethyl]-3-(3-fluoro-4-methylphenyl)urea.
What is the SMILES notation for 1-[2-(4,5-dimethyl-6-oxopyrimidin-1-yl)ethyl]-3-(3-fluoro-4-methylphenyl)urea?
The canonical SMILES for 1-[2-(4,5-dimethyl-6-oxopyrimidin-1-yl)ethyl]-3-(3-fluoro-4-methylphenyl)urea is Cc1ccc(NC(=O)NCCn2cnc(C)c(C)c2=O)cc1F.
What is the InChIKey of 1-[2-(4,5-dimethyl-6-oxopyrimidin-1-yl)ethyl]-3-(3-fluoro-4-methylphenyl)urea?
The InChIKey is NINACGBFMOGOPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19FN4O2/c1-10-4-5-13(8-14(10)17)20-16(23)18-6-7-21-9-19-12(3)11(2)15(21)22/h4-5,8-9H,6-7H2,1-3H3,(H2,18,20,23).
What are the key properties of 1-[2-(4,5-dimethyl-6-oxopyrimidin-1-yl)ethyl]-3-(3-fluoro-4-methylphenyl)urea?
1-[2-(4,5-dimethyl-6-oxopyrimidin-1-yl)ethyl]-3-(3-fluoro-4-methylphenyl)urea has a molecular weight of 318.35 g/mol, XLogP of 2.13, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4,5-dimethyl-6-oxopyrimidin-1-yl)ethyl]-3-(3-fluoro-4-methylphenyl)urea is sourced from PubChem (CID 71795202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).