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

C16H18FN5O — CID 91966542

IUPAC1-(4-fluorophenyl)-3-[(4-pyrrolidin-1-ylpyrimidin-2-yl)methyl]urea
SMILESO=C(NCc1nccc(N2CCCC2)n1)Nc1ccc(F)cc1
InChIInChI=1S/C16H18FN5O/c17-12-3-5-13(6-4-12)20-16(23)19-11-14-18-8-7-15(21-14)22-9-1-2-10-22/h3-8H,1-2,9-11H2,(H2,19,20,23)
InChIKeyKJHVOEOVPDKKLP-UHFFFAOYSA-N
MW315.35 g/mol
LogP2.54
Rot. Bonds4

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

1-(4-fluorophenyl)-3-[(4-pyrrolidin-1-ylpyrimidin-2-yl)methyl]urea (PubChem CID 91966542) has the molecular formula C16H18FN5O and a molecular weight of 315.35 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-3-[(4-pyrrolidin-1-ylpyrimidin-2-yl)methyl]urea.

Molecular Properties

Compound Name1-(4-fluorophenyl)-3-[(4-pyrrolidin-1-ylpyrimidin-2-yl)methyl]urea
PubChem CID91966542
Molecular FormulaC16H18FN5O
Molecular Weight315.35 g/mol
Exact Mass315.15
IUPAC Name1-(4-fluorophenyl)-3-[(4-pyrrolidin-1-ylpyrimidin-2-yl)methyl]urea
SMILESO=C(NCc1nccc(N2CCCC2)n1)Nc1ccc(F)cc1
InChIInChI=1S/C16H18FN5O/c17-12-3-5-13(6-4-12)20-16(23)19-11-14-18-8-7-15(21-14)22-9-1-2-10-22/h3-8H,1-2,9-11H2,(H2,19,20,23)
InChIKeyKJHVOEOVPDKKLP-UHFFFAOYSA-N
XLogP2.54
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.35
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3,4-difluorophenyl)-3-[(4-piperidin-1-ylpyrimidin-2-yl)methyl]urea
CID 122318446
1-(4-tert-butylphenyl)-3-[(4-pyrrolidin-1-ylpyrimidin-2-yl)methyl]urea
CID 122317628
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
1-(3-methylphenyl)-3-[(4-piperidin-1-ylpyrimidin-2-yl)methyl]urea
CID 91966659
1-[(4-piperidin-1-ylpyrimidin-2-yl)methyl]-3-[2-(trifluoromethoxy)phenyl]urea
CID 122318452
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
2,2-dimethyl-N-[(4-pyrrolidin-1-ylpyrimidin-2-yl)methyl]propanamide
CID 72717995
N-[(4-pyrrolidin-1-ylpyrimidin-2-yl)methyl]-1,2-oxazole-5-carboxamide
CID 122317397
4-fluoro-N-[(4-morpholin-4-ylpyrimidin-2-yl)methyl]benzamide
CID 91966739

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-3-[(4-pyrrolidin-1-ylpyrimidin-2-yl)methyl]urea?
The IUPAC name of 1-(4-fluorophenyl)-3-[(4-pyrrolidin-1-ylpyrimidin-2-yl)methyl]urea (CID 91966542) is 1-(4-fluorophenyl)-3-[(4-pyrrolidin-1-ylpyrimidin-2-yl)methyl]urea.
What is the SMILES notation for 1-(4-fluorophenyl)-3-[(4-pyrrolidin-1-ylpyrimidin-2-yl)methyl]urea?
The canonical SMILES for 1-(4-fluorophenyl)-3-[(4-pyrrolidin-1-ylpyrimidin-2-yl)methyl]urea is O=C(NCc1nccc(N2CCCC2)n1)Nc1ccc(F)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-3-[(4-pyrrolidin-1-ylpyrimidin-2-yl)methyl]urea?
The InChIKey is KJHVOEOVPDKKLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FN5O/c17-12-3-5-13(6-4-12)20-16(23)19-11-14-18-8-7-15(21-14)22-9-1-2-10-22/h3-8H,1-2,9-11H2,(H2,19,20,23).
What are the key properties of 1-(4-fluorophenyl)-3-[(4-pyrrolidin-1-ylpyrimidin-2-yl)methyl]urea?
1-(4-fluorophenyl)-3-[(4-pyrrolidin-1-ylpyrimidin-2-yl)methyl]urea has a molecular weight of 315.35 g/mol, XLogP of 2.54, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-3-[(4-pyrrolidin-1-ylpyrimidin-2-yl)methyl]urea is sourced from PubChem (CID 91966542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).