(4-methyl-6-oxo-1H-pyrimidin-2-yl)urea

C12H16N8O4 — CID 139212306

IUPAC(4-methyl-6-oxo-1H-pyrimidin-2-yl)urea
SMILESCc1cc(=O)[nH]c(NC(N)=O)n1.Cc1cc(=O)[nH]c(NC(N)=O)n1
InChIInChI=1S/2C6H8N4O2/c2*1-3-2-4(11)9-6(8-3)10-5(7)12/h2*2H,1H3,(H4,7,8,9,10,11,12)
InChIKeyZPYPCRYABFUZBK-UHFFFAOYSA-N
MW336.31 g/mol
LogP-0.86
Rot. Bonds2

About (4-methyl-6-oxo-1H-pyrimidin-2-yl)urea

(4-methyl-6-oxo-1H-pyrimidin-2-yl)urea (PubChem CID 139212306) has the molecular formula C12H16N8O4 and a molecular weight of 336.31 g/mol. Its IUPAC name is (4-methyl-6-oxo-1H-pyrimidin-2-yl)urea.

Molecular Properties

Compound Name(4-methyl-6-oxo-1H-pyrimidin-2-yl)urea
PubChem CID139212306
Molecular FormulaC12H16N8O4
Molecular Weight336.31 g/mol
Exact Mass336.13
IUPAC Name(4-methyl-6-oxo-1H-pyrimidin-2-yl)urea
SMILESCc1cc(=O)[nH]c(NC(N)=O)n1.Cc1cc(=O)[nH]c(NC(N)=O)n1
InChIInChI=1S/2C6H8N4O2/c2*1-3-2-4(11)9-6(8-3)10-5(7)12/h2*2H,1H3,(H4,7,8,9,10,11,12)
InChIKeyZPYPCRYABFUZBK-UHFFFAOYSA-N
XLogP-0.86
TPSA201.74 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.31
LogP ≤ 5-0.86
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4-methyl-6-oxo-1H-pyrimidin-2-yl)urea?
The IUPAC name of (4-methyl-6-oxo-1H-pyrimidin-2-yl)urea (CID 139212306) is (4-methyl-6-oxo-1H-pyrimidin-2-yl)urea.
What is the SMILES notation for (4-methyl-6-oxo-1H-pyrimidin-2-yl)urea?
The canonical SMILES for (4-methyl-6-oxo-1H-pyrimidin-2-yl)urea is Cc1cc(=O)[nH]c(NC(N)=O)n1.Cc1cc(=O)[nH]c(NC(N)=O)n1.
What is the InChIKey of (4-methyl-6-oxo-1H-pyrimidin-2-yl)urea?
The InChIKey is ZPYPCRYABFUZBK-UHFFFAOYSA-N. The full InChI is InChI=1S/2C6H8N4O2/c2*1-3-2-4(11)9-6(8-3)10-5(7)12/h2*2H,1H3,(H4,7,8,9,10,11,12).
What are the key properties of (4-methyl-6-oxo-1H-pyrimidin-2-yl)urea?
(4-methyl-6-oxo-1H-pyrimidin-2-yl)urea has a molecular weight of 336.31 g/mol, XLogP of -0.86, 2 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methyl-6-oxo-1H-pyrimidin-2-yl)urea is sourced from PubChem (CID 139212306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).