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

C20H27N5O — CID 122317628

IUPAC1-(4-tert-butylphenyl)-3-[(4-pyrrolidin-1-ylpyrimidin-2-yl)methyl]urea
SMILESCC(C)(C)c1ccc(NC(=O)NCc2nccc(N3CCCC3)n2)cc1
InChIInChI=1S/C20H27N5O/c1-20(2,3)15-6-8-16(9-7-15)23-19(26)22-14-17-21-11-10-18(24-17)25-12-4-5-13-25/h6-11H,4-5,12-14H2,1-3H3,(H2,22,23,26)
InChIKeyFDKXOLKEHDOJCY-UHFFFAOYSA-N
MW353.47 g/mol
LogP3.70
Rot. Bonds4

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

1-(4-tert-butylphenyl)-3-[(4-pyrrolidin-1-ylpyrimidin-2-yl)methyl]urea (PubChem CID 122317628) has the molecular formula C20H27N5O and a molecular weight of 353.47 g/mol. Its IUPAC name is 1-(4-tert-butylphenyl)-3-[(4-pyrrolidin-1-ylpyrimidin-2-yl)methyl]urea.

Molecular Properties

Compound Name1-(4-tert-butylphenyl)-3-[(4-pyrrolidin-1-ylpyrimidin-2-yl)methyl]urea
PubChem CID122317628
Molecular FormulaC20H27N5O
Molecular Weight353.47 g/mol
Exact Mass353.22
IUPAC Name1-(4-tert-butylphenyl)-3-[(4-pyrrolidin-1-ylpyrimidin-2-yl)methyl]urea
SMILESCC(C)(C)c1ccc(NC(=O)NCc2nccc(N3CCCC3)n2)cc1
InChIInChI=1S/C20H27N5O/c1-20(2,3)15-6-8-16(9-7-15)23-19(26)22-14-17-21-11-10-18(24-17)25-12-4-5-13-25/h6-11H,4-5,12-14H2,1-3H3,(H2,22,23,26)
InChIKeyFDKXOLKEHDOJCY-UHFFFAOYSA-N
XLogP3.70
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-fluorophenyl)-3-[(4-pyrrolidin-1-ylpyrimidin-2-yl)methyl]urea
CID 91966542
1-(3,4-difluorophenyl)-3-[(4-piperidin-1-ylpyrimidin-2-yl)methyl]urea
CID 122318446
2,2-dimethyl-N-[(4-pyrrolidin-1-ylpyrimidin-2-yl)methyl]propanamide
CID 72717995
1-(3-methylphenyl)-3-[(4-piperidin-1-ylpyrimidin-2-yl)methyl]urea
CID 91966659
1-(1,3-benzodioxol-5-yl)-3-[(4-piperidin-1-ylpyrimidin-2-yl)methyl]urea
CID 91966664
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(4-piperidin-1-ylpyrimidin-2-yl)methyl]urea
CID 91966682
N-[(4-pyrrolidin-1-ylpyrimidin-2-yl)methyl]propanamide
CID 121137119
1-(2,4-dimethylphenyl)-3-[(4-piperidin-1-ylpyrimidin-2-yl)methyl]urea
CID 91966673
N-[(4-pyrrolidin-1-ylpyrimidin-2-yl)methyl]benzamide
CID 72717998
1-[(4-piperidin-1-ylpyrimidin-2-yl)methyl]-3-[2-(trifluoromethoxy)phenyl]urea
CID 122318452
N-[(4-pyrrolidin-1-ylpyrimidin-2-yl)methyl]cyclohexanecarboxamide
CID 72717997
1-(5-chloro-2,4-dimethoxyphenyl)-3-[(4-piperidin-1-ylpyrimidin-2-yl)methyl]urea
CID 91966662

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylphenyl)-3-[(4-pyrrolidin-1-ylpyrimidin-2-yl)methyl]urea?
The IUPAC name of 1-(4-tert-butylphenyl)-3-[(4-pyrrolidin-1-ylpyrimidin-2-yl)methyl]urea (CID 122317628) is 1-(4-tert-butylphenyl)-3-[(4-pyrrolidin-1-ylpyrimidin-2-yl)methyl]urea.
What is the SMILES notation for 1-(4-tert-butylphenyl)-3-[(4-pyrrolidin-1-ylpyrimidin-2-yl)methyl]urea?
The canonical SMILES for 1-(4-tert-butylphenyl)-3-[(4-pyrrolidin-1-ylpyrimidin-2-yl)methyl]urea is CC(C)(C)c1ccc(NC(=O)NCc2nccc(N3CCCC3)n2)cc1.
What is the InChIKey of 1-(4-tert-butylphenyl)-3-[(4-pyrrolidin-1-ylpyrimidin-2-yl)methyl]urea?
The InChIKey is FDKXOLKEHDOJCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O/c1-20(2,3)15-6-8-16(9-7-15)23-19(26)22-14-17-21-11-10-18(24-17)25-12-4-5-13-25/h6-11H,4-5,12-14H2,1-3H3,(H2,22,23,26).
What are the key properties of 1-(4-tert-butylphenyl)-3-[(4-pyrrolidin-1-ylpyrimidin-2-yl)methyl]urea?
1-(4-tert-butylphenyl)-3-[(4-pyrrolidin-1-ylpyrimidin-2-yl)methyl]urea has a molecular weight of 353.47 g/mol, XLogP of 3.70, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylphenyl)-3-[(4-pyrrolidin-1-ylpyrimidin-2-yl)methyl]urea is sourced from PubChem (CID 122317628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).