1-(4-chlorophenyl)-3-[3-[(4-methoxyphenyl)-pyrimidin-2-ylmethyl]piperidin-4-yl]urea

C24H26ClN5O2 — CID 139466472

IUPAC1-(4-chlorophenyl)-3-[3-[(4-methoxyphenyl)-pyrimidin-2-ylmethyl]piperidin-4-yl]urea
SMILESCOc1ccc(C(c2ncccn2)C2CNCCC2NC(=O)Nc2ccc(Cl)cc2)cc1
InChIInChI=1S/C24H26ClN5O2/c1-32-19-9-3-16(4-10-19)22(23-27-12-2-13-28-23)20-15-26-14-11-21(20)30-24(31)29-18-7-5-17(25)6-8-18/h2-10,12-13,20-22,26H,11,14-15H2,1H3,(H2,29,30,31)
InChIKeyYEOFKEVUPMTDIM-UHFFFAOYSA-N
MW451.96 g/mol
LogP4.07
Rot. Bonds6

About 1-(4-chlorophenyl)-3-[3-[(4-methoxyphenyl)-pyrimidin-2-ylmethyl]piperidin-4-yl]urea

1-(4-chlorophenyl)-3-[3-[(4-methoxyphenyl)-pyrimidin-2-ylmethyl]piperidin-4-yl]urea (PubChem CID 139466472) has the molecular formula C24H26ClN5O2 and a molecular weight of 451.96 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-[3-[(4-methoxyphenyl)-pyrimidin-2-ylmethyl]piperidin-4-yl]urea.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-[3-[(4-methoxyphenyl)-pyrimidin-2-ylmethyl]piperidin-4-yl]urea
PubChem CID139466472
Molecular FormulaC24H26ClN5O2
Molecular Weight451.96 g/mol
Exact Mass451.18
IUPAC Name1-(4-chlorophenyl)-3-[3-[(4-methoxyphenyl)-pyrimidin-2-ylmethyl]piperidin-4-yl]urea
SMILESCOc1ccc(C(c2ncccn2)C2CNCCC2NC(=O)Nc2ccc(Cl)cc2)cc1
InChIInChI=1S/C24H26ClN5O2/c1-32-19-9-3-16(4-10-19)22(23-27-12-2-13-28-23)20-15-26-14-11-21(20)30-24(31)29-18-7-5-17(25)6-8-18/h2-10,12-13,20-22,26H,11,14-15H2,1H3,(H2,29,30,31)
InChIKeyYEOFKEVUPMTDIM-UHFFFAOYSA-N
XLogP4.07
TPSA88.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.96
LogP ≤ 54.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-chlorophenyl)-3-[(3R,4R)-3-(4-methoxyphenyl)piperidin-4-yl]urea
CID 159900730
1-(4-chlorophenyl)-3-[4-(4-methoxyphenyl)piperidin-3-yl]urea
CID 134347434
1-(4-chlorophenyl)-3-[(3S,4S)-4-(2,6-difluoro-4-methoxyphenyl)piperidin-3-yl]urea
CID 134347569
1-(4-bromophenyl)-3-[(3S,4S)-4-(4-methoxyphenyl)piperidin-3-yl]urea
CID 134347554
1-(5-chloro-2-pyridinyl)-3-[3-(2,6-difluoro-4-methoxyphenyl)piperidin-4-yl]urea
CID 139466700
1-(4-chlorophenyl)-3-[(1S,2R)-2-methylcyclohexyl]urea
CID 40784836
1-(3-azabicyclo[3.1.0]hexan-6-yl)-3-(4-methoxyphenyl)urea
CID 43596662
1-[(4R)-3-(2,6-difluoro-4-methoxyphenyl)piperidin-4-yl]-3-[6-(trifluoromethyl)-3-pyridinyl]urea
CID 139475910
1-(3-methoxyphenyl)-3-pyrrolidin-3-ylurea
CID 61310941
2-[(4-chlorophenoxy)methyl]-N-(4-methoxyphenyl)piperazine-1-carboxamide
CID 24877661
1-(4-chlorophenyl)-3-piperidin-4-ylurea;hydrochloride
CID 53255615
N-(4-chlorophenyl)-2-(4-methoxyphenyl)-2-piperazin-1-ylacetamide
CID 171716413

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-[3-[(4-methoxyphenyl)-pyrimidin-2-ylmethyl]piperidin-4-yl]urea?
The IUPAC name of 1-(4-chlorophenyl)-3-[3-[(4-methoxyphenyl)-pyrimidin-2-ylmethyl]piperidin-4-yl]urea (CID 139466472) is 1-(4-chlorophenyl)-3-[3-[(4-methoxyphenyl)-pyrimidin-2-ylmethyl]piperidin-4-yl]urea.
What is the SMILES notation for 1-(4-chlorophenyl)-3-[3-[(4-methoxyphenyl)-pyrimidin-2-ylmethyl]piperidin-4-yl]urea?
The canonical SMILES for 1-(4-chlorophenyl)-3-[3-[(4-methoxyphenyl)-pyrimidin-2-ylmethyl]piperidin-4-yl]urea is COc1ccc(C(c2ncccn2)C2CNCCC2NC(=O)Nc2ccc(Cl)cc2)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-3-[3-[(4-methoxyphenyl)-pyrimidin-2-ylmethyl]piperidin-4-yl]urea?
The InChIKey is YEOFKEVUPMTDIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClN5O2/c1-32-19-9-3-16(4-10-19)22(23-27-12-2-13-28-23)20-15-26-14-11-21(20)30-24(31)29-18-7-5-17(25)6-8-18/h2-10,12-13,20-22,26H,11,14-15H2,1H3,(H2,29,30,31).
What are the key properties of 1-(4-chlorophenyl)-3-[3-[(4-methoxyphenyl)-pyrimidin-2-ylmethyl]piperidin-4-yl]urea?
1-(4-chlorophenyl)-3-[3-[(4-methoxyphenyl)-pyrimidin-2-ylmethyl]piperidin-4-yl]urea has a molecular weight of 451.96 g/mol, XLogP of 4.07, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-[3-[(4-methoxyphenyl)-pyrimidin-2-ylmethyl]piperidin-4-yl]urea is sourced from PubChem (CID 139466472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).