1-[1-[6-(4-phenoxyphenyl)pyrimidin-4-yl]piperidin-4-yl]-3-phenylurea

C28H27N5O2 — CID 171350703

IUPAC1-[1-[6-(4-phenoxyphenyl)pyrimidin-4-yl]piperidin-4-yl]-3-phenylurea
SMILESO=C(Nc1ccccc1)NC1CCN(c2cc(-c3ccc(Oc4ccccc4)cc3)ncn2)CC1
InChIInChI=1S/C28H27N5O2/c34-28(31-22-7-3-1-4-8-22)32-23-15-17-33(18-16-23)27-19-26(29-20-30-27)21-11-13-25(14-12-21)35-24-9-5-2-6-10-24/h1-14,19-20,23H,15-18H2,(H2,31,32,34)
InChIKeyAOTPOMLQIGIUHJ-UHFFFAOYSA-N
MW465.56 g/mol
LogP5.73
Rot. Bonds6

About 1-[1-[6-(4-phenoxyphenyl)pyrimidin-4-yl]piperidin-4-yl]-3-phenylurea

1-[1-[6-(4-phenoxyphenyl)pyrimidin-4-yl]piperidin-4-yl]-3-phenylurea (PubChem CID 171350703) has the molecular formula C28H27N5O2 and a molecular weight of 465.56 g/mol. Its IUPAC name is 1-[1-[6-(4-phenoxyphenyl)pyrimidin-4-yl]piperidin-4-yl]-3-phenylurea.

Molecular Properties

Compound Name1-[1-[6-(4-phenoxyphenyl)pyrimidin-4-yl]piperidin-4-yl]-3-phenylurea
PubChem CID171350703
Molecular FormulaC28H27N5O2
Molecular Weight465.56 g/mol
Exact Mass465.22
IUPAC Name1-[1-[6-(4-phenoxyphenyl)pyrimidin-4-yl]piperidin-4-yl]-3-phenylurea
SMILESO=C(Nc1ccccc1)NC1CCN(c2cc(-c3ccc(Oc4ccccc4)cc3)ncn2)CC1
InChIInChI=1S/C28H27N5O2/c34-28(31-22-7-3-1-4-8-22)32-23-15-17-33(18-16-23)27-19-26(29-20-30-27)21-11-13-25(14-12-21)35-24-9-5-2-6-10-24/h1-14,19-20,23H,15-18H2,(H2,31,32,34)
InChIKeyAOTPOMLQIGIUHJ-UHFFFAOYSA-N
XLogP5.73
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.56
LogP ≤ 55.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[6-(4-methoxyphenyl)pyrimidin-4-yl]-N-(4-phenoxyphenyl)piperidine-4-carboxamide
CID 90519570
1-(3-phenoxyphenyl)-3-(1-pyridin-2-ylpiperidin-4-yl)urea
CID 87007480
N-phenyl-1-(6-phenylpyrimidin-4-yl)piperidine-4-carboxamide
CID 53062015
N-(4-phenoxyphenyl)-1-(6-phenylpyrimidin-4-yl)azetidine-3-carboxamide
CID 121168173
N-cyclopropyl-1-(6-phenylpyrimidin-4-yl)piperidine-4-carboxamide
CID 53005520
1-cyclobutyl-3-(4-phenoxyphenyl)urea
CID 23959001
1-(1-acetylpiperidin-4-yl)-3-(4-phenoxyphenyl)urea
CID 25070785
1-[1-(6,7-dimethoxyquinazolin-4-yl)pyrrolidin-3-yl]-3-(4-phenoxyphenyl)urea;ethane
CID 143371154
1-(4-methoxyphenyl)-3-(1-pyridin-2-ylpiperidin-4-yl)urea
CID 86989106
1-(3-methoxyphenyl)-3-(1-pyridin-2-ylpiperidin-4-yl)urea
CID 86989093
N-(3,5-dimethoxyphenyl)-1-(6-phenylpyrimidin-4-yl)piperidine-4-carboxamide
CID 53062028
N-(3-methoxyphenyl)-1-[6-(4-methylphenyl)pyrimidin-4-yl]piperidine-4-carboxamide
CID 53062144

Frequently Asked Questions

What is the IUPAC name of 1-[1-[6-(4-phenoxyphenyl)pyrimidin-4-yl]piperidin-4-yl]-3-phenylurea?
The IUPAC name of 1-[1-[6-(4-phenoxyphenyl)pyrimidin-4-yl]piperidin-4-yl]-3-phenylurea (CID 171350703) is 1-[1-[6-(4-phenoxyphenyl)pyrimidin-4-yl]piperidin-4-yl]-3-phenylurea.
What is the SMILES notation for 1-[1-[6-(4-phenoxyphenyl)pyrimidin-4-yl]piperidin-4-yl]-3-phenylurea?
The canonical SMILES for 1-[1-[6-(4-phenoxyphenyl)pyrimidin-4-yl]piperidin-4-yl]-3-phenylurea is O=C(Nc1ccccc1)NC1CCN(c2cc(-c3ccc(Oc4ccccc4)cc3)ncn2)CC1.
What is the InChIKey of 1-[1-[6-(4-phenoxyphenyl)pyrimidin-4-yl]piperidin-4-yl]-3-phenylurea?
The InChIKey is AOTPOMLQIGIUHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N5O2/c34-28(31-22-7-3-1-4-8-22)32-23-15-17-33(18-16-23)27-19-26(29-20-30-27)21-11-13-25(14-12-21)35-24-9-5-2-6-10-24/h1-14,19-20,23H,15-18H2,(H2,31,32,34).
What are the key properties of 1-[1-[6-(4-phenoxyphenyl)pyrimidin-4-yl]piperidin-4-yl]-3-phenylurea?
1-[1-[6-(4-phenoxyphenyl)pyrimidin-4-yl]piperidin-4-yl]-3-phenylurea has a molecular weight of 465.56 g/mol, XLogP of 5.73, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[6-(4-phenoxyphenyl)pyrimidin-4-yl]piperidin-4-yl]-3-phenylurea is sourced from PubChem (CID 171350703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).