1-[(2-methylpyrimidin-4-yl)methyl]-3-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]urea

C13H12F3N5O2 — CID 47491854

IUPAC1-[(2-methylpyrimidin-4-yl)methyl]-3-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]urea
SMILESCc1nccc(CNC(=O)Nc2cc(C(F)(F)F)c[nH]c2=O)n1
InChIInChI=1S/C13H12F3N5O2/c1-7-17-3-2-9(20-7)6-19-12(23)21-10-4-8(13(14,15)16)5-18-11(10)22/h2-5H,6H2,1H3,(H,18,22)(H2,19,21,23)
InChIKeyUAGJMHTVMITLRS-UHFFFAOYSA-N
MW327.27 g/mol
LogP1.81
Rot. Bonds3

About 1-[(2-methylpyrimidin-4-yl)methyl]-3-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]urea

1-[(2-methylpyrimidin-4-yl)methyl]-3-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]urea (PubChem CID 47491854) has the molecular formula C13H12F3N5O2 and a molecular weight of 327.27 g/mol. Its IUPAC name is 1-[(2-methylpyrimidin-4-yl)methyl]-3-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]urea.

Molecular Properties

Compound Name1-[(2-methylpyrimidin-4-yl)methyl]-3-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]urea
PubChem CID47491854
Molecular FormulaC13H12F3N5O2
Molecular Weight327.27 g/mol
Exact Mass327.09
IUPAC Name1-[(2-methylpyrimidin-4-yl)methyl]-3-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]urea
SMILESCc1nccc(CNC(=O)Nc2cc(C(F)(F)F)c[nH]c2=O)n1
InChIInChI=1S/C13H12F3N5O2/c1-7-17-3-2-9(20-7)6-19-12(23)21-10-4-8(13(14,15)16)5-18-11(10)22/h2-5H,6H2,1H3,(H,18,22)(H2,19,21,23)
InChIKeyUAGJMHTVMITLRS-UHFFFAOYSA-N
XLogP1.81
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.27
LogP ≤ 51.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-methylpyrimidin-4-yl)methyl]-3-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]urea?
The IUPAC name of 1-[(2-methylpyrimidin-4-yl)methyl]-3-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]urea (CID 47491854) is 1-[(2-methylpyrimidin-4-yl)methyl]-3-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]urea.
What is the SMILES notation for 1-[(2-methylpyrimidin-4-yl)methyl]-3-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]urea?
The canonical SMILES for 1-[(2-methylpyrimidin-4-yl)methyl]-3-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]urea is Cc1nccc(CNC(=O)Nc2cc(C(F)(F)F)c[nH]c2=O)n1.
What is the InChIKey of 1-[(2-methylpyrimidin-4-yl)methyl]-3-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]urea?
The InChIKey is UAGJMHTVMITLRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3N5O2/c1-7-17-3-2-9(20-7)6-19-12(23)21-10-4-8(13(14,15)16)5-18-11(10)22/h2-5H,6H2,1H3,(H,18,22)(H2,19,21,23).
What are the key properties of 1-[(2-methylpyrimidin-4-yl)methyl]-3-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]urea?
1-[(2-methylpyrimidin-4-yl)methyl]-3-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]urea has a molecular weight of 327.27 g/mol, XLogP of 1.81, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methylpyrimidin-4-yl)methyl]-3-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]urea is sourced from PubChem (CID 47491854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).