1-(3-chlorophenyl)-3-(1-methyl-4-oxopyrimidin-2-yl)urea

C12H11ClN4O2 — CID 70687689

IUPAC1-(3-chlorophenyl)-3-(1-methyl-4-oxopyrimidin-2-yl)urea
SMILESCn1ccc(=O)nc1NC(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C12H11ClN4O2/c1-17-6-5-10(18)15-11(17)16-12(19)14-9-4-2-3-8(13)7-9/h2-7H,1H3,(H2,14,15,16,18,19)
InChIKeyQYAHTCVLUWYSHM-UHFFFAOYSA-N
MW278.70 g/mol
LogP2.08
Rot. Bonds2

About 1-(3-chlorophenyl)-3-(1-methyl-4-oxopyrimidin-2-yl)urea

1-(3-chlorophenyl)-3-(1-methyl-4-oxopyrimidin-2-yl)urea (PubChem CID 70687689) has the molecular formula C12H11ClN4O2 and a molecular weight of 278.70 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-3-(1-methyl-4-oxopyrimidin-2-yl)urea.

Molecular Properties

Compound Name1-(3-chlorophenyl)-3-(1-methyl-4-oxopyrimidin-2-yl)urea
PubChem CID70687689
Molecular FormulaC12H11ClN4O2
Molecular Weight278.70 g/mol
Exact Mass278.06
IUPAC Name1-(3-chlorophenyl)-3-(1-methyl-4-oxopyrimidin-2-yl)urea
SMILESCn1ccc(=O)nc1NC(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C12H11ClN4O2/c1-17-6-5-10(18)15-11(17)16-12(19)14-9-4-2-3-8(13)7-9/h2-7H,1H3,(H2,14,15,16,18,19)
InChIKeyQYAHTCVLUWYSHM-UHFFFAOYSA-N
XLogP2.08
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.70
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-3-(1-methyl-4-oxopyrimidin-2-yl)urea?
The IUPAC name of 1-(3-chlorophenyl)-3-(1-methyl-4-oxopyrimidin-2-yl)urea (CID 70687689) is 1-(3-chlorophenyl)-3-(1-methyl-4-oxopyrimidin-2-yl)urea.
What is the SMILES notation for 1-(3-chlorophenyl)-3-(1-methyl-4-oxopyrimidin-2-yl)urea?
The canonical SMILES for 1-(3-chlorophenyl)-3-(1-methyl-4-oxopyrimidin-2-yl)urea is Cn1ccc(=O)nc1NC(=O)Nc1cccc(Cl)c1.
What is the InChIKey of 1-(3-chlorophenyl)-3-(1-methyl-4-oxopyrimidin-2-yl)urea?
The InChIKey is QYAHTCVLUWYSHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN4O2/c1-17-6-5-10(18)15-11(17)16-12(19)14-9-4-2-3-8(13)7-9/h2-7H,1H3,(H2,14,15,16,18,19).
What are the key properties of 1-(3-chlorophenyl)-3-(1-methyl-4-oxopyrimidin-2-yl)urea?
1-(3-chlorophenyl)-3-(1-methyl-4-oxopyrimidin-2-yl)urea has a molecular weight of 278.70 g/mol, XLogP of 2.08, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-3-(1-methyl-4-oxopyrimidin-2-yl)urea is sourced from PubChem (CID 70687689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).