1-(3-methylphenyl)-3-(6-oxo-4,5-dihydro-1H-pyrimidin-2-yl)urea

C12H14N4O2 — CID 70693924

IUPAC1-(3-methylphenyl)-3-(6-oxo-4,5-dihydro-1H-pyrimidin-2-yl)urea
SMILESCc1cccc(NC(=O)NC2=NCCC(=O)N2)c1
InChIInChI=1S/C12H14N4O2/c1-8-3-2-4-9(7-8)14-12(18)16-11-13-6-5-10(17)15-11/h2-4,7H,5-6H2,1H3,(H3,13,14,15,16,17,18)
InChIKeyJDVQIBTYUSQQTE-UHFFFAOYSA-N
MW246.27 g/mol
LogP0.99
Rot. Bonds1

About 1-(3-methylphenyl)-3-(6-oxo-4,5-dihydro-1H-pyrimidin-2-yl)urea

1-(3-methylphenyl)-3-(6-oxo-4,5-dihydro-1H-pyrimidin-2-yl)urea (PubChem CID 70693924) has the molecular formula C12H14N4O2 and a molecular weight of 246.27 g/mol. Its IUPAC name is 1-(3-methylphenyl)-3-(6-oxo-4,5-dihydro-1H-pyrimidin-2-yl)urea.

Molecular Properties

Compound Name1-(3-methylphenyl)-3-(6-oxo-4,5-dihydro-1H-pyrimidin-2-yl)urea
PubChem CID70693924
Molecular FormulaC12H14N4O2
Molecular Weight246.27 g/mol
Exact Mass246.11
IUPAC Name1-(3-methylphenyl)-3-(6-oxo-4,5-dihydro-1H-pyrimidin-2-yl)urea
SMILESCc1cccc(NC(=O)NC2=NCCC(=O)N2)c1
InChIInChI=1S/C12H14N4O2/c1-8-3-2-4-9(7-8)14-12(18)16-11-13-6-5-10(17)15-11/h2-4,7H,5-6H2,1H3,(H3,13,14,15,16,17,18)
InChIKeyJDVQIBTYUSQQTE-UHFFFAOYSA-N
XLogP0.99
TPSA82.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 50.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3-methylphenyl)-3-(6-oxo-4,5-dihydro-1H-pyrimidin-2-yl)urea?
The IUPAC name of 1-(3-methylphenyl)-3-(6-oxo-4,5-dihydro-1H-pyrimidin-2-yl)urea (CID 70693924) is 1-(3-methylphenyl)-3-(6-oxo-4,5-dihydro-1H-pyrimidin-2-yl)urea.
What is the SMILES notation for 1-(3-methylphenyl)-3-(6-oxo-4,5-dihydro-1H-pyrimidin-2-yl)urea?
The canonical SMILES for 1-(3-methylphenyl)-3-(6-oxo-4,5-dihydro-1H-pyrimidin-2-yl)urea is Cc1cccc(NC(=O)NC2=NCCC(=O)N2)c1.
What is the InChIKey of 1-(3-methylphenyl)-3-(6-oxo-4,5-dihydro-1H-pyrimidin-2-yl)urea?
The InChIKey is JDVQIBTYUSQQTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O2/c1-8-3-2-4-9(7-8)14-12(18)16-11-13-6-5-10(17)15-11/h2-4,7H,5-6H2,1H3,(H3,13,14,15,16,17,18).
What are the key properties of 1-(3-methylphenyl)-3-(6-oxo-4,5-dihydro-1H-pyrimidin-2-yl)urea?
1-(3-methylphenyl)-3-(6-oxo-4,5-dihydro-1H-pyrimidin-2-yl)urea has a molecular weight of 246.27 g/mol, XLogP of 0.99, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylphenyl)-3-(6-oxo-4,5-dihydro-1H-pyrimidin-2-yl)urea is sourced from PubChem (CID 70693924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).