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

C17H21N5O — CID 91968079

IUPAC1-(2,4-dimethylphenyl)-3-(2-pyrrolidin-1-ylpyrimidin-5-yl)urea
SMILESCc1ccc(NC(=O)Nc2cnc(N3CCCC3)nc2)c(C)c1
InChIInChI=1S/C17H21N5O/c1-12-5-6-15(13(2)9-12)21-17(23)20-14-10-18-16(19-11-14)22-7-3-4-8-22/h5-6,9-11H,3-4,7-8H2,1-2H3,(H2,20,21,23)
InChIKeyPPNYTTAPYVXBMB-UHFFFAOYSA-N
MW311.39 g/mol
LogP3.34
Rot. Bonds3

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

1-(2,4-dimethylphenyl)-3-(2-pyrrolidin-1-ylpyrimidin-5-yl)urea (PubChem CID 91968079) has the molecular formula C17H21N5O and a molecular weight of 311.39 g/mol. Its IUPAC name is 1-(2,4-dimethylphenyl)-3-(2-pyrrolidin-1-ylpyrimidin-5-yl)urea.

Molecular Properties

Compound Name1-(2,4-dimethylphenyl)-3-(2-pyrrolidin-1-ylpyrimidin-5-yl)urea
PubChem CID91968079
Molecular FormulaC17H21N5O
Molecular Weight311.39 g/mol
Exact Mass311.17
IUPAC Name1-(2,4-dimethylphenyl)-3-(2-pyrrolidin-1-ylpyrimidin-5-yl)urea
SMILESCc1ccc(NC(=O)Nc2cnc(N3CCCC3)nc2)c(C)c1
InChIInChI=1S/C17H21N5O/c1-12-5-6-15(13(2)9-12)21-17(23)20-14-10-18-16(19-11-14)22-7-3-4-8-22/h5-6,9-11H,3-4,7-8H2,1-2H3,(H2,20,21,23)
InChIKeyPPNYTTAPYVXBMB-UHFFFAOYSA-N
XLogP3.34
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.39
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3,4-dimethylphenyl)-3-(2-piperidin-1-ylpyrimidin-5-yl)urea
CID 122298482
N-(2,4-dimethylphenyl)-3-(2-piperidin-1-ylpyrimidin-5-yl)benzamide
CID 53108798
4-methyl-N-(2-pyrrolidin-1-ylpyrimidin-5-yl)benzamide
CID 53014756
1-(2,4-dimethylphenyl)-3-[4-(6-piperidin-1-ylpyridazin-3-yl)phenyl]urea
CID 43992699
1-(4-tert-butylphenyl)-3-(2-piperidin-1-ylpyrimidin-5-yl)urea
CID 122298783
3-methyl-N-(2-piperidin-1-ylpyrimidin-5-yl)benzamide
CID 122298426
1-(2,4-dimethylphenyl)-3-[4-piperidin-1-yl-3-(pyrrolidine-1-carbonyl)phenyl]urea
CID 1065200
1-(3,5-difluorophenyl)-3-(2-piperidin-1-ylpyrimidin-5-yl)urea
CID 122298481
1-(4-methoxyphenyl)-3-(2-piperidin-1-ylpyrimidin-5-yl)urea
CID 122298472
N-(2-bromo-4-methylphenyl)-2-pyrrolidin-1-ylpyrimidine-5-carboxamide
CID 109249495
2-(3-methylphenyl)-N-(2-pyrrolidin-1-ylpyrimidin-5-yl)acetamide
CID 122298207
5-(azepan-1-yl)-N-(2,4-dimethylphenyl)pyridine-2-carboxamide
CID 109196864

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dimethylphenyl)-3-(2-pyrrolidin-1-ylpyrimidin-5-yl)urea?
The IUPAC name of 1-(2,4-dimethylphenyl)-3-(2-pyrrolidin-1-ylpyrimidin-5-yl)urea (CID 91968079) is 1-(2,4-dimethylphenyl)-3-(2-pyrrolidin-1-ylpyrimidin-5-yl)urea.
What is the SMILES notation for 1-(2,4-dimethylphenyl)-3-(2-pyrrolidin-1-ylpyrimidin-5-yl)urea?
The canonical SMILES for 1-(2,4-dimethylphenyl)-3-(2-pyrrolidin-1-ylpyrimidin-5-yl)urea is Cc1ccc(NC(=O)Nc2cnc(N3CCCC3)nc2)c(C)c1.
What is the InChIKey of 1-(2,4-dimethylphenyl)-3-(2-pyrrolidin-1-ylpyrimidin-5-yl)urea?
The InChIKey is PPNYTTAPYVXBMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O/c1-12-5-6-15(13(2)9-12)21-17(23)20-14-10-18-16(19-11-14)22-7-3-4-8-22/h5-6,9-11H,3-4,7-8H2,1-2H3,(H2,20,21,23).
What are the key properties of 1-(2,4-dimethylphenyl)-3-(2-pyrrolidin-1-ylpyrimidin-5-yl)urea?
1-(2,4-dimethylphenyl)-3-(2-pyrrolidin-1-ylpyrimidin-5-yl)urea has a molecular weight of 311.39 g/mol, XLogP of 3.34, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dimethylphenyl)-3-(2-pyrrolidin-1-ylpyrimidin-5-yl)urea is sourced from PubChem (CID 91968079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).