1-(2,3-dimethylphenyl)-3-[(2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]urea

C18H23N5O — CID 91967166

IUPAC1-(2,3-dimethylphenyl)-3-[(2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]urea
SMILESCc1cccc(NC(=O)NCc2ccnc(N3CCCC3)n2)c1C
InChIInChI=1S/C18H23N5O/c1-13-6-5-7-16(14(13)2)22-18(24)20-12-15-8-9-19-17(21-15)23-10-3-4-11-23/h5-9H,3-4,10-12H2,1-2H3,(H2,20,22,24)
InChIKeyFZCPNWZGEXTRCT-UHFFFAOYSA-N
MW325.42 g/mol
LogP3.02
Rot. Bonds4

About 1-(2,3-dimethylphenyl)-3-[(2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]urea

1-(2,3-dimethylphenyl)-3-[(2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]urea (PubChem CID 91967166) has the molecular formula C18H23N5O and a molecular weight of 325.42 g/mol. Its IUPAC name is 1-(2,3-dimethylphenyl)-3-[(2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]urea.

Molecular Properties

Compound Name1-(2,3-dimethylphenyl)-3-[(2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]urea
PubChem CID91967166
Molecular FormulaC18H23N5O
Molecular Weight325.42 g/mol
Exact Mass325.19
IUPAC Name1-(2,3-dimethylphenyl)-3-[(2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]urea
SMILESCc1cccc(NC(=O)NCc2ccnc(N3CCCC3)n2)c1C
InChIInChI=1S/C18H23N5O/c1-13-6-5-7-16(14(13)2)22-18(24)20-12-15-8-9-19-17(21-15)23-10-3-4-11-23/h5-9H,3-4,10-12H2,1-2H3,(H2,20,22,24)
InChIKeyFZCPNWZGEXTRCT-UHFFFAOYSA-N
XLogP3.02
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.42
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-chlorophenyl)-3-[(2-piperidin-1-ylpyrimidin-4-yl)methyl]urea
CID 91967285
1-(2,6-difluorophenyl)-3-[(2-piperidin-1-ylpyrimidin-4-yl)methyl]urea
CID 122353062
1-(3-ethylphenyl)-3-[(2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]urea
CID 91967155
1-(2,3-dimethoxyphenyl)-3-[(2-morpholin-4-ylpyrimidin-4-yl)methyl]urea
CID 122353603
1-(3-chlorophenyl)-3-[(2-piperidin-1-ylpyrimidin-4-yl)methyl]urea
CID 72718331
1-(2,3-dimethylphenyl)-3-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)methyl]urea
CID 122317720
2-naphthalen-1-yl-N-[(2-piperidin-1-ylpyrimidin-4-yl)methyl]acetamide
CID 122353105
1-(3-methylphenyl)-3-[(2-morpholin-4-ylpyrimidin-4-yl)methyl]urea
CID 91967391
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]urea
CID 91967171
N-(2,3-dimethylphenyl)-1-(4-methylpyrimidin-2-yl)piperidine-3-carboxamide
CID 3223387
4-methyl-N-[(2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]-1,3-thiazole-5-carboxamide
CID 122352085
1-(2,3-dimethylphenyl)-3-[2-[(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)amino]ethyl]urea
CID 122326344

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dimethylphenyl)-3-[(2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]urea?
The IUPAC name of 1-(2,3-dimethylphenyl)-3-[(2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]urea (CID 91967166) is 1-(2,3-dimethylphenyl)-3-[(2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]urea.
What is the SMILES notation for 1-(2,3-dimethylphenyl)-3-[(2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]urea?
The canonical SMILES for 1-(2,3-dimethylphenyl)-3-[(2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]urea is Cc1cccc(NC(=O)NCc2ccnc(N3CCCC3)n2)c1C.
What is the InChIKey of 1-(2,3-dimethylphenyl)-3-[(2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]urea?
The InChIKey is FZCPNWZGEXTRCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O/c1-13-6-5-7-16(14(13)2)22-18(24)20-12-15-8-9-19-17(21-15)23-10-3-4-11-23/h5-9H,3-4,10-12H2,1-2H3,(H2,20,22,24).
What are the key properties of 1-(2,3-dimethylphenyl)-3-[(2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]urea?
1-(2,3-dimethylphenyl)-3-[(2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]urea has a molecular weight of 325.42 g/mol, XLogP of 3.02, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dimethylphenyl)-3-[(2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]urea is sourced from PubChem (CID 91967166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).