1-[[2-(hydroxymethyl)phenyl]methyl]-3-[4-(4-methylpyrimidin-2-yl)phenyl]urea

C20H20N4O2 — CID 111412039

IUPAC1-[[2-(hydroxymethyl)phenyl]methyl]-3-[4-(4-methylpyrimidin-2-yl)phenyl]urea
SMILESCc1ccnc(-c2ccc(NC(=O)NCc3ccccc3CO)cc2)n1
InChIInChI=1S/C20H20N4O2/c1-14-10-11-21-19(23-14)15-6-8-18(9-7-15)24-20(26)22-12-16-4-2-3-5-17(16)13-25/h2-11,25H,12-13H2,1H3,(H2,22,24,26)
InChIKeyZKMKYFIOISYRCY-UHFFFAOYSA-N
MW348.41 g/mol
LogP3.27
Rot. Bonds5

About 1-[[2-(hydroxymethyl)phenyl]methyl]-3-[4-(4-methylpyrimidin-2-yl)phenyl]urea

1-[[2-(hydroxymethyl)phenyl]methyl]-3-[4-(4-methylpyrimidin-2-yl)phenyl]urea (PubChem CID 111412039) has the molecular formula C20H20N4O2 and a molecular weight of 348.41 g/mol. Its IUPAC name is 1-[[2-(hydroxymethyl)phenyl]methyl]-3-[4-(4-methylpyrimidin-2-yl)phenyl]urea.

Molecular Properties

Compound Name1-[[2-(hydroxymethyl)phenyl]methyl]-3-[4-(4-methylpyrimidin-2-yl)phenyl]urea
PubChem CID111412039
Molecular FormulaC20H20N4O2
Molecular Weight348.41 g/mol
Exact Mass348.16
IUPAC Name1-[[2-(hydroxymethyl)phenyl]methyl]-3-[4-(4-methylpyrimidin-2-yl)phenyl]urea
SMILESCc1ccnc(-c2ccc(NC(=O)NCc3ccccc3CO)cc2)n1
InChIInChI=1S/C20H20N4O2/c1-14-10-11-21-19(23-14)15-6-8-18(9-7-15)24-20(26)22-12-16-4-2-3-5-17(16)13-25/h2-11,25H,12-13H2,1H3,(H2,22,24,26)
InChIKeyZKMKYFIOISYRCY-UHFFFAOYSA-N
XLogP3.27
TPSA87.14 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.41
LogP ≤ 53.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-(hydroxymethyl)phenyl]methyl]-3-[4-(4-methylpyrimidin-2-yl)phenyl]urea?
The IUPAC name of 1-[[2-(hydroxymethyl)phenyl]methyl]-3-[4-(4-methylpyrimidin-2-yl)phenyl]urea (CID 111412039) is 1-[[2-(hydroxymethyl)phenyl]methyl]-3-[4-(4-methylpyrimidin-2-yl)phenyl]urea.
What is the SMILES notation for 1-[[2-(hydroxymethyl)phenyl]methyl]-3-[4-(4-methylpyrimidin-2-yl)phenyl]urea?
The canonical SMILES for 1-[[2-(hydroxymethyl)phenyl]methyl]-3-[4-(4-methylpyrimidin-2-yl)phenyl]urea is Cc1ccnc(-c2ccc(NC(=O)NCc3ccccc3CO)cc2)n1.
What is the InChIKey of 1-[[2-(hydroxymethyl)phenyl]methyl]-3-[4-(4-methylpyrimidin-2-yl)phenyl]urea?
The InChIKey is ZKMKYFIOISYRCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O2/c1-14-10-11-21-19(23-14)15-6-8-18(9-7-15)24-20(26)22-12-16-4-2-3-5-17(16)13-25/h2-11,25H,12-13H2,1H3,(H2,22,24,26).
What are the key properties of 1-[[2-(hydroxymethyl)phenyl]methyl]-3-[4-(4-methylpyrimidin-2-yl)phenyl]urea?
1-[[2-(hydroxymethyl)phenyl]methyl]-3-[4-(4-methylpyrimidin-2-yl)phenyl]urea has a molecular weight of 348.41 g/mol, XLogP of 3.27, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(hydroxymethyl)phenyl]methyl]-3-[4-(4-methylpyrimidin-2-yl)phenyl]urea is sourced from PubChem (CID 111412039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).