1-[(4-hydroxyphenyl)methyl]-1-methyl-3-(1-pyrimidin-2-ylpiperidin-3-yl)urea

C18H23N5O2 — CID 51085059

IUPAC1-[(4-hydroxyphenyl)methyl]-1-methyl-3-(1-pyrimidin-2-ylpiperidin-3-yl)urea
SMILESCN(Cc1ccc(O)cc1)C(=O)NC1CCCN(c2ncccn2)C1
InChIInChI=1S/C18H23N5O2/c1-22(12-14-5-7-16(24)8-6-14)18(25)21-15-4-2-11-23(13-15)17-19-9-3-10-20-17/h3,5-10,15,24H,2,4,11-13H2,1H3,(H,21,25)
InChIKeyPBPIMDIQKRXECF-UHFFFAOYSA-N
MW341.41 g/mol
LogP1.99
Rot. Bonds4

About 1-[(4-hydroxyphenyl)methyl]-1-methyl-3-(1-pyrimidin-2-ylpiperidin-3-yl)urea

1-[(4-hydroxyphenyl)methyl]-1-methyl-3-(1-pyrimidin-2-ylpiperidin-3-yl)urea (PubChem CID 51085059) has the molecular formula C18H23N5O2 and a molecular weight of 341.41 g/mol. Its IUPAC name is 1-[(4-hydroxyphenyl)methyl]-1-methyl-3-(1-pyrimidin-2-ylpiperidin-3-yl)urea.

Molecular Properties

Compound Name1-[(4-hydroxyphenyl)methyl]-1-methyl-3-(1-pyrimidin-2-ylpiperidin-3-yl)urea
PubChem CID51085059
Molecular FormulaC18H23N5O2
Molecular Weight341.41 g/mol
Exact Mass341.19
IUPAC Name1-[(4-hydroxyphenyl)methyl]-1-methyl-3-(1-pyrimidin-2-ylpiperidin-3-yl)urea
SMILESCN(Cc1ccc(O)cc1)C(=O)NC1CCCN(c2ncccn2)C1
InChIInChI=1S/C18H23N5O2/c1-22(12-14-5-7-16(24)8-6-14)18(25)21-15-4-2-11-23(13-15)17-19-9-3-10-20-17/h3,5-10,15,24H,2,4,11-13H2,1H3,(H,21,25)
InChIKeyPBPIMDIQKRXECF-UHFFFAOYSA-N
XLogP1.99
TPSA81.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-hydroxyphenyl)methyl]-1-methyl-3-(1-pyrimidin-2-ylpiperidin-3-yl)urea?
The IUPAC name of 1-[(4-hydroxyphenyl)methyl]-1-methyl-3-(1-pyrimidin-2-ylpiperidin-3-yl)urea (CID 51085059) is 1-[(4-hydroxyphenyl)methyl]-1-methyl-3-(1-pyrimidin-2-ylpiperidin-3-yl)urea.
What is the SMILES notation for 1-[(4-hydroxyphenyl)methyl]-1-methyl-3-(1-pyrimidin-2-ylpiperidin-3-yl)urea?
The canonical SMILES for 1-[(4-hydroxyphenyl)methyl]-1-methyl-3-(1-pyrimidin-2-ylpiperidin-3-yl)urea is CN(Cc1ccc(O)cc1)C(=O)NC1CCCN(c2ncccn2)C1.
What is the InChIKey of 1-[(4-hydroxyphenyl)methyl]-1-methyl-3-(1-pyrimidin-2-ylpiperidin-3-yl)urea?
The InChIKey is PBPIMDIQKRXECF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O2/c1-22(12-14-5-7-16(24)8-6-14)18(25)21-15-4-2-11-23(13-15)17-19-9-3-10-20-17/h3,5-10,15,24H,2,4,11-13H2,1H3,(H,21,25).
What are the key properties of 1-[(4-hydroxyphenyl)methyl]-1-methyl-3-(1-pyrimidin-2-ylpiperidin-3-yl)urea?
1-[(4-hydroxyphenyl)methyl]-1-methyl-3-(1-pyrimidin-2-ylpiperidin-3-yl)urea has a molecular weight of 341.41 g/mol, XLogP of 1.99, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-hydroxyphenyl)methyl]-1-methyl-3-(1-pyrimidin-2-ylpiperidin-3-yl)urea is sourced from PubChem (CID 51085059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).