1-(3,4-dimethylphenyl)-3-(2-piperidin-1-ylpyrimidin-5-yl)urea

C18H23N5O — CID 122298482

IUPAC1-(3,4-dimethylphenyl)-3-(2-piperidin-1-ylpyrimidin-5-yl)urea
SMILESCc1ccc(NC(=O)Nc2cnc(N3CCCCC3)nc2)cc1C
InChIInChI=1S/C18H23N5O/c1-13-6-7-15(10-14(13)2)21-18(24)22-16-11-19-17(20-12-16)23-8-4-3-5-9-23/h6-7,10-12H,3-5,8-9H2,1-2H3,(H2,21,22,24)
InChIKeyZRNGHYCCYWQIEP-UHFFFAOYSA-N
MW325.42 g/mol
LogP3.73
Rot. Bonds3

About 1-(3,4-dimethylphenyl)-3-(2-piperidin-1-ylpyrimidin-5-yl)urea

1-(3,4-dimethylphenyl)-3-(2-piperidin-1-ylpyrimidin-5-yl)urea (PubChem CID 122298482) has the molecular formula C18H23N5O and a molecular weight of 325.42 g/mol. Its IUPAC name is 1-(3,4-dimethylphenyl)-3-(2-piperidin-1-ylpyrimidin-5-yl)urea.

Molecular Properties

Compound Name1-(3,4-dimethylphenyl)-3-(2-piperidin-1-ylpyrimidin-5-yl)urea
PubChem CID122298482
Molecular FormulaC18H23N5O
Molecular Weight325.42 g/mol
Exact Mass325.19
IUPAC Name1-(3,4-dimethylphenyl)-3-(2-piperidin-1-ylpyrimidin-5-yl)urea
SMILESCc1ccc(NC(=O)Nc2cnc(N3CCCCC3)nc2)cc1C
InChIInChI=1S/C18H23N5O/c1-13-6-7-15(10-14(13)2)21-18(24)22-16-11-19-17(20-12-16)23-8-4-3-5-9-23/h6-7,10-12H,3-5,8-9H2,1-2H3,(H2,21,22,24)
InChIKeyZRNGHYCCYWQIEP-UHFFFAOYSA-N
XLogP3.73
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.42
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3,4-dimethylphenyl)-2-pyrrolidin-1-ylpyrimidine-5-carboxamide
CID 20959344
1-(2,4-dimethylphenyl)-3-(2-pyrrolidin-1-ylpyrimidin-5-yl)urea
CID 91968079
1-(3,4-dimethylphenyl)-3-(4,6-dimethyl-2-pyrrolidin-1-ylpyrimidin-5-yl)urea
CID 122356497
1-(4-tert-butylphenyl)-3-(2-piperidin-1-ylpyrimidin-5-yl)urea
CID 122298783
1-(4-methoxyphenyl)-3-(2-piperidin-1-ylpyrimidin-5-yl)urea
CID 122298472
1-(3,5-difluorophenyl)-3-(2-piperidin-1-ylpyrimidin-5-yl)urea
CID 122298481
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(2-pyrrolidin-1-ylpyrimidin-5-yl)urea
CID 71790110
2-methyl-N-(2-piperidin-1-ylpyrimidin-5-yl)benzamide
CID 53014761
4-methyl-N-(2-pyrrolidin-1-ylpyrimidin-5-yl)benzamide
CID 53014756
2-(4-methylphenyl)-N-(2-piperidin-1-ylpyrimidin-5-yl)acetamide
CID 53164666
3-methyl-N-(2-piperidin-1-ylpyrimidin-5-yl)benzamide
CID 122298426
N-(3,4-dimethylphenyl)piperidine-1-carboxamide
CID 4216629

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethylphenyl)-3-(2-piperidin-1-ylpyrimidin-5-yl)urea?
The IUPAC name of 1-(3,4-dimethylphenyl)-3-(2-piperidin-1-ylpyrimidin-5-yl)urea (CID 122298482) is 1-(3,4-dimethylphenyl)-3-(2-piperidin-1-ylpyrimidin-5-yl)urea.
What is the SMILES notation for 1-(3,4-dimethylphenyl)-3-(2-piperidin-1-ylpyrimidin-5-yl)urea?
The canonical SMILES for 1-(3,4-dimethylphenyl)-3-(2-piperidin-1-ylpyrimidin-5-yl)urea is Cc1ccc(NC(=O)Nc2cnc(N3CCCCC3)nc2)cc1C.
What is the InChIKey of 1-(3,4-dimethylphenyl)-3-(2-piperidin-1-ylpyrimidin-5-yl)urea?
The InChIKey is ZRNGHYCCYWQIEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O/c1-13-6-7-15(10-14(13)2)21-18(24)22-16-11-19-17(20-12-16)23-8-4-3-5-9-23/h6-7,10-12H,3-5,8-9H2,1-2H3,(H2,21,22,24).
What are the key properties of 1-(3,4-dimethylphenyl)-3-(2-piperidin-1-ylpyrimidin-5-yl)urea?
1-(3,4-dimethylphenyl)-3-(2-piperidin-1-ylpyrimidin-5-yl)urea has a molecular weight of 325.42 g/mol, XLogP of 3.73, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethylphenyl)-3-(2-piperidin-1-ylpyrimidin-5-yl)urea is sourced from PubChem (CID 122298482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).