3-[(4-chloro-3-methylphenyl)methyl]-1-[(3R)-1-(4-methoxypyrimidin-2-yl)piperidin-3-yl]-1-methylurea

C20H26ClN5O2 — CID 165119491

IUPAC3-[(4-chloro-3-methylphenyl)methyl]-1-[(3R)-1-(4-methoxypyrimidin-2-yl)piperidin-3-yl]-1-methylurea
SMILESCOc1ccnc(N2CCC[C@@H](N(C)C(=O)NCc3ccc(Cl)c(C)c3)C2)n1
InChIInChI=1S/C20H26ClN5O2/c1-14-11-15(6-7-17(14)21)12-23-20(27)25(2)16-5-4-10-26(13-16)19-22-9-8-18(24-19)28-3/h6-9,11,16H,4-5,10,12-13H2,1-3H3,(H,23,27)/t16-/m1/s1
InChIKeyJCJFQBNSBNVASB-MRXNPFEDSA-N
MW403.91 g/mol
LogP3.26
Rot. Bonds5

About 3-[(4-chloro-3-methylphenyl)methyl]-1-[(3R)-1-(4-methoxypyrimidin-2-yl)piperidin-3-yl]-1-methylurea

3-[(4-chloro-3-methylphenyl)methyl]-1-[(3R)-1-(4-methoxypyrimidin-2-yl)piperidin-3-yl]-1-methylurea (PubChem CID 165119491) has the molecular formula C20H26ClN5O2 and a molecular weight of 403.91 g/mol. Its IUPAC name is 3-[(4-chloro-3-methylphenyl)methyl]-1-[(3R)-1-(4-methoxypyrimidin-2-yl)piperidin-3-yl]-1-methylurea.

Molecular Properties

Compound Name3-[(4-chloro-3-methylphenyl)methyl]-1-[(3R)-1-(4-methoxypyrimidin-2-yl)piperidin-3-yl]-1-methylurea
PubChem CID165119491
Molecular FormulaC20H26ClN5O2
Molecular Weight403.91 g/mol
Exact Mass403.18
IUPAC Name3-[(4-chloro-3-methylphenyl)methyl]-1-[(3R)-1-(4-methoxypyrimidin-2-yl)piperidin-3-yl]-1-methylurea
SMILESCOc1ccnc(N2CCC[C@@H](N(C)C(=O)NCc3ccc(Cl)c(C)c3)C2)n1
InChIInChI=1S/C20H26ClN5O2/c1-14-11-15(6-7-17(14)21)12-23-20(27)25(2)16-5-4-10-26(13-16)19-22-9-8-18(24-19)28-3/h6-9,11,16H,4-5,10,12-13H2,1-3H3,(H,23,27)/t16-/m1/s1
InChIKeyJCJFQBNSBNVASB-MRXNPFEDSA-N
XLogP3.26
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.91
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[(4-chloro-3-methylphenyl)methyl]-1-[(3R)-1-(4-methoxypyrimidin-2-yl)piperidin-3-yl]-1-methylurea with MolForge

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Related Compounds

3-[(4-chloro-3-methylphenyl)methyl]-1-methyl-1-[(3R)-1-(5-methyl-2-pyridinyl)piperidin-3-yl]urea
CID 165119795
1-[(3R)-1-acetylpiperidin-3-yl]-3-[(4-chloro-3-methylphenyl)methyl]-1-methylurea
CID 165119877
1-[(3R)-1-(5-aminopyridazin-3-yl)piperidin-3-yl]-3-[(4-chloro-3-methylphenyl)methyl]-1-methylurea
CID 165119846
3-[(4-chloro-3-methylphenyl)methyl]-1-methyl-1-[(3R)-1-(1,3-oxazole-4-carbonyl)piperidin-3-yl]urea
CID 165119985
3-[(4-chloro-3-methylphenyl)methyl]-1-methyl-1-[(3R)-1-(1,3-thiazole-5-carbonyl)piperidin-3-yl]urea
CID 165119644
3-[(4-chloro-3-methylphenyl)methyl]-1-methyl-1-[(3R)-1-(1H-pyrrolo[2,3-b]pyridine-6-carbonyl)piperidin-3-yl]urea
CID 174344318
3-[(3,4-dimethylphenyl)methyl]-1-methyl-1-(1-pyridazin-3-ylpiperidin-3-yl)urea
CID 174344195
3-[(4-chloro-3-methylphenyl)methyl]-1-[(3R,4S)-4-methoxy-1-pyridazin-3-ylpiperidin-3-yl]-1-methylurea
CID 165119742
N-cyclohexyl-2-[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]-N-methylacetamide
CID 47528353
2-[1-(4-methoxypyrimidin-2-yl)piperidin-3-yl]acetic acid
CID 55104995
1-[1-(4,6-dimethoxypyrimidin-2-yl)piperidin-3-yl]-1,3,3-trimethylurea
CID 171324316
1,1,3-trimethyl-3-[1-(4-methylpyrimidin-2-yl)piperidin-3-yl]urea
CID 166606087

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chloro-3-methylphenyl)methyl]-1-[(3R)-1-(4-methoxypyrimidin-2-yl)piperidin-3-yl]-1-methylurea?
The IUPAC name of 3-[(4-chloro-3-methylphenyl)methyl]-1-[(3R)-1-(4-methoxypyrimidin-2-yl)piperidin-3-yl]-1-methylurea (CID 165119491) is 3-[(4-chloro-3-methylphenyl)methyl]-1-[(3R)-1-(4-methoxypyrimidin-2-yl)piperidin-3-yl]-1-methylurea.
What is the SMILES notation for 3-[(4-chloro-3-methylphenyl)methyl]-1-[(3R)-1-(4-methoxypyrimidin-2-yl)piperidin-3-yl]-1-methylurea?
The canonical SMILES for 3-[(4-chloro-3-methylphenyl)methyl]-1-[(3R)-1-(4-methoxypyrimidin-2-yl)piperidin-3-yl]-1-methylurea is COc1ccnc(N2CCC[C@@H](N(C)C(=O)NCc3ccc(Cl)c(C)c3)C2)n1.
What is the InChIKey of 3-[(4-chloro-3-methylphenyl)methyl]-1-[(3R)-1-(4-methoxypyrimidin-2-yl)piperidin-3-yl]-1-methylurea?
The InChIKey is JCJFQBNSBNVASB-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H26ClN5O2/c1-14-11-15(6-7-17(14)21)12-23-20(27)25(2)16-5-4-10-26(13-16)19-22-9-8-18(24-19)28-3/h6-9,11,16H,4-5,10,12-13H2,1-3H3,(H,23,27)/t16-/m1/s1.
What are the key properties of 3-[(4-chloro-3-methylphenyl)methyl]-1-[(3R)-1-(4-methoxypyrimidin-2-yl)piperidin-3-yl]-1-methylurea?
3-[(4-chloro-3-methylphenyl)methyl]-1-[(3R)-1-(4-methoxypyrimidin-2-yl)piperidin-3-yl]-1-methylurea has a molecular weight of 403.91 g/mol, XLogP of 3.26, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chloro-3-methylphenyl)methyl]-1-[(3R)-1-(4-methoxypyrimidin-2-yl)piperidin-3-yl]-1-methylurea is sourced from PubChem (CID 165119491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).