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

C18H23N5O — CID 91967155

IUPAC1-(3-ethylphenyl)-3-[(2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]urea
SMILESCCc1cccc(NC(=O)NCc2ccnc(N3CCCC3)n2)c1
InChIInChI=1S/C18H23N5O/c1-2-14-6-5-7-15(12-14)22-18(24)20-13-16-8-9-19-17(21-16)23-10-3-4-11-23/h5-9,12H,2-4,10-11,13H2,1H3,(H2,20,22,24)
InChIKeyDELRUWQMSFLQDA-UHFFFAOYSA-N
MW325.42 g/mol
LogP2.96
Rot. Bonds5

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

1-(3-ethylphenyl)-3-[(2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]urea (PubChem CID 91967155) has the molecular formula C18H23N5O and a molecular weight of 325.42 g/mol. Its IUPAC name is 1-(3-ethylphenyl)-3-[(2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]urea.

Molecular Properties

Compound Name1-(3-ethylphenyl)-3-[(2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]urea
PubChem CID91967155
Molecular FormulaC18H23N5O
Molecular Weight325.42 g/mol
Exact Mass325.19
IUPAC Name1-(3-ethylphenyl)-3-[(2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]urea
SMILESCCc1cccc(NC(=O)NCc2ccnc(N3CCCC3)n2)c1
InChIInChI=1S/C18H23N5O/c1-2-14-6-5-7-15(12-14)22-18(24)20-13-16-8-9-19-17(21-16)23-10-3-4-11-23/h5-9,12H,2-4,10-11,13H2,1H3,(H2,20,22,24)
InChIKeyDELRUWQMSFLQDA-UHFFFAOYSA-N
XLogP2.96
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.42
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-chlorophenyl)-3-[(2-piperidin-1-ylpyrimidin-4-yl)methyl]urea
CID 72718331
1-(3-methylphenyl)-3-[(2-morpholin-4-ylpyrimidin-4-yl)methyl]urea
CID 91967391
1-(2,6-difluorophenyl)-3-[(2-piperidin-1-ylpyrimidin-4-yl)methyl]urea
CID 122353062
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]urea
CID 91967171
1-(2,3-dimethylphenyl)-3-[(2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]urea
CID 91967166
1-(2-chlorophenyl)-3-[(2-piperidin-1-ylpyrimidin-4-yl)methyl]urea
CID 91967285
1-(3-methylphenyl)-3-[(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)methyl]urea
CID 122352687
N-[(2-piperidin-1-ylpyrimidin-4-yl)methyl]furan-2-carboxamide
CID 122353040
3-methoxy-N-[(2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]benzamide
CID 91967105
2-naphthalen-1-yl-N-[(2-piperidin-1-ylpyrimidin-4-yl)methyl]acetamide
CID 122353105
1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-3-(3-methylphenyl)urea
CID 46387376
N-[(2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]propan-1-amine
CID 62747924

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethylphenyl)-3-[(2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]urea?
The IUPAC name of 1-(3-ethylphenyl)-3-[(2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]urea (CID 91967155) is 1-(3-ethylphenyl)-3-[(2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]urea.
What is the SMILES notation for 1-(3-ethylphenyl)-3-[(2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]urea?
The canonical SMILES for 1-(3-ethylphenyl)-3-[(2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]urea is CCc1cccc(NC(=O)NCc2ccnc(N3CCCC3)n2)c1.
What is the InChIKey of 1-(3-ethylphenyl)-3-[(2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]urea?
The InChIKey is DELRUWQMSFLQDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O/c1-2-14-6-5-7-15(12-14)22-18(24)20-13-16-8-9-19-17(21-16)23-10-3-4-11-23/h5-9,12H,2-4,10-11,13H2,1H3,(H2,20,22,24).
What are the key properties of 1-(3-ethylphenyl)-3-[(2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]urea?
1-(3-ethylphenyl)-3-[(2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]urea has a molecular weight of 325.42 g/mol, XLogP of 2.96, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethylphenyl)-3-[(2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]urea is sourced from PubChem (CID 91967155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).