1-[[1-[5-(2-hydroxyacetyl)pyrimidin-2-yl]piperidin-4-yl]methyl]-3-(4-phenylphenyl)urea

C25H27N5O3 — CID 157201076

IUPAC1-[[1-[5-(2-hydroxyacetyl)pyrimidin-2-yl]piperidin-4-yl]methyl]-3-(4-phenylphenyl)urea
SMILESO=C(NCC1CCN(c2ncc(C(=O)CO)cn2)CC1)Nc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C25H27N5O3/c31-17-23(32)21-15-26-24(27-16-21)30-12-10-18(11-13-30)14-28-25(33)29-22-8-6-20(7-9-22)19-4-2-1-3-5-19/h1-9,15-16,18,31H,10-14,17H2,(H2,28,29,33)
InChIKeyAQUNQCWBXLRVFT-UHFFFAOYSA-N
MW445.52 g/mol
LogP3.36
Rot. Bonds7

About 1-[[1-[5-(2-hydroxyacetyl)pyrimidin-2-yl]piperidin-4-yl]methyl]-3-(4-phenylphenyl)urea

1-[[1-[5-(2-hydroxyacetyl)pyrimidin-2-yl]piperidin-4-yl]methyl]-3-(4-phenylphenyl)urea (PubChem CID 157201076) has the molecular formula C25H27N5O3 and a molecular weight of 445.52 g/mol. Its IUPAC name is 1-[[1-[5-(2-hydroxyacetyl)pyrimidin-2-yl]piperidin-4-yl]methyl]-3-(4-phenylphenyl)urea.

Molecular Properties

Compound Name1-[[1-[5-(2-hydroxyacetyl)pyrimidin-2-yl]piperidin-4-yl]methyl]-3-(4-phenylphenyl)urea
PubChem CID157201076
Molecular FormulaC25H27N5O3
Molecular Weight445.52 g/mol
Exact Mass445.21
IUPAC Name1-[[1-[5-(2-hydroxyacetyl)pyrimidin-2-yl]piperidin-4-yl]methyl]-3-(4-phenylphenyl)urea
SMILESO=C(NCC1CCN(c2ncc(C(=O)CO)cn2)CC1)Nc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C25H27N5O3/c31-17-23(32)21-15-26-24(27-16-21)30-12-10-18(11-13-30)14-28-25(33)29-22-8-6-20(7-9-22)19-4-2-1-3-5-19/h1-9,15-16,18,31H,10-14,17H2,(H2,28,29,33)
InChIKeyAQUNQCWBXLRVFT-UHFFFAOYSA-N
XLogP3.36
TPSA107.45 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 53.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-(butylamino)-4-[(4-hydroxycyclohexyl)amino]-N-[4-(trifluoromethyl)phenyl]pyrimidine-5-carboxamide
CID 72793333
2-(butylamino)-4-[(4-hydroxycyclohexyl)amino]-N-[4-(morpholin-4-ylmethyl)phenyl]pyrimidine-5-carboxamide
CID 72793397
4-Benzylamino-2-{[4-(2-hydroxyethyl)phenyl]amino}pyrimidine-5-carboxamide
CID 44561384
4-Benzylamino-2-{[4-(3-hydroxypropyl)phenyl]amino}pyrimidine-5-carboxamide
CID 44561385
4-Benzylamino-2-{[4-(4-hydroxypiperidin-1-yl)phenyl]amino}pyrimidine-5-carboxamide
CID 44561428
4-Benzylamino-2-{[4-(1-methylpiperidin-4-yl)phenyl]-amino}pyrimidine-5-carboxamide
CID 44561474
4-[[4-amino-5-(2-ethylbenzoyl)pyrimidin-2-yl]amino]-N-phenylpiperidine-1-carboxamide
CID 56659525
2-[(1,4-diphenylpiperidin-4-yl)amino]-N-hydroxypyrimidine-5-carboxamide
CID 118005674
N-hydroxy-2-[[4-phenyl-1-(phenylcarbamoyl)piperidin-4-yl]amino]pyrimidine-5-carboxamide
CID 118005717
2-[[1-[(3-fluorophenyl)carbamoyl]-4-phenylpiperidin-4-yl]amino]-N-hydroxypyrimidine-5-carboxamide
CID 118005720
N-hydroxy-2-[[1-[methyl(phenyl)carbamoyl]-4-phenylpiperidin-4-yl]amino]pyrimidine-5-carboxamide
CID 118005744
2-[[1-[(2-fluorophenyl)carbamoyl]-4-phenylpiperidin-4-yl]amino]-N-hydroxypyrimidine-5-carboxamide
CID 118005764

Frequently Asked Questions

What is the IUPAC name of 1-[[1-[5-(2-hydroxyacetyl)pyrimidin-2-yl]piperidin-4-yl]methyl]-3-(4-phenylphenyl)urea?
The IUPAC name of 1-[[1-[5-(2-hydroxyacetyl)pyrimidin-2-yl]piperidin-4-yl]methyl]-3-(4-phenylphenyl)urea (CID 157201076) is 1-[[1-[5-(2-hydroxyacetyl)pyrimidin-2-yl]piperidin-4-yl]methyl]-3-(4-phenylphenyl)urea.
What is the SMILES notation for 1-[[1-[5-(2-hydroxyacetyl)pyrimidin-2-yl]piperidin-4-yl]methyl]-3-(4-phenylphenyl)urea?
The canonical SMILES for 1-[[1-[5-(2-hydroxyacetyl)pyrimidin-2-yl]piperidin-4-yl]methyl]-3-(4-phenylphenyl)urea is O=C(NCC1CCN(c2ncc(C(=O)CO)cn2)CC1)Nc1ccc(-c2ccccc2)cc1.
What is the InChIKey of 1-[[1-[5-(2-hydroxyacetyl)pyrimidin-2-yl]piperidin-4-yl]methyl]-3-(4-phenylphenyl)urea?
The InChIKey is AQUNQCWBXLRVFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O3/c31-17-23(32)21-15-26-24(27-16-21)30-12-10-18(11-13-30)14-28-25(33)29-22-8-6-20(7-9-22)19-4-2-1-3-5-19/h1-9,15-16,18,31H,10-14,17H2,(H2,28,29,33).
What are the key properties of 1-[[1-[5-(2-hydroxyacetyl)pyrimidin-2-yl]piperidin-4-yl]methyl]-3-(4-phenylphenyl)urea?
1-[[1-[5-(2-hydroxyacetyl)pyrimidin-2-yl]piperidin-4-yl]methyl]-3-(4-phenylphenyl)urea has a molecular weight of 445.52 g/mol, XLogP of 3.36, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-[5-(2-hydroxyacetyl)pyrimidin-2-yl]piperidin-4-yl]methyl]-3-(4-phenylphenyl)urea is sourced from PubChem (CID 157201076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).