1-[(4-fluorophenyl)methyl]-3-[(2-methylpyrimidin-4-yl)methyl]-1-prop-2-ynylurea

C17H17FN4O — CID 51097336

IUPAC1-[(4-fluorophenyl)methyl]-3-[(2-methylpyrimidin-4-yl)methyl]-1-prop-2-ynylurea
SMILESC#CCN(Cc1ccc(F)cc1)C(=O)NCc1ccnc(C)n1
InChIInChI=1S/C17H17FN4O/c1-3-10-22(12-14-4-6-15(18)7-5-14)17(23)20-11-16-8-9-19-13(2)21-16/h1,4-9H,10-12H2,2H3,(H,20,23)
InChIKeyIMBSPBHZVHCNMF-UHFFFAOYSA-N
MW312.35 g/mol
LogP2.27
Rot. Bonds5

About 1-[(4-fluorophenyl)methyl]-3-[(2-methylpyrimidin-4-yl)methyl]-1-prop-2-ynylurea

1-[(4-fluorophenyl)methyl]-3-[(2-methylpyrimidin-4-yl)methyl]-1-prop-2-ynylurea (PubChem CID 51097336) has the molecular formula C17H17FN4O and a molecular weight of 312.35 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-3-[(2-methylpyrimidin-4-yl)methyl]-1-prop-2-ynylurea.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methyl]-3-[(2-methylpyrimidin-4-yl)methyl]-1-prop-2-ynylurea
PubChem CID51097336
Molecular FormulaC17H17FN4O
Molecular Weight312.35 g/mol
Exact Mass312.14
IUPAC Name1-[(4-fluorophenyl)methyl]-3-[(2-methylpyrimidin-4-yl)methyl]-1-prop-2-ynylurea
SMILESC#CCN(Cc1ccc(F)cc1)C(=O)NCc1ccnc(C)n1
InChIInChI=1S/C17H17FN4O/c1-3-10-22(12-14-4-6-15(18)7-5-14)17(23)20-11-16-8-9-19-13(2)21-16/h1,4-9H,10-12H2,2H3,(H,20,23)
InChIKeyIMBSPBHZVHCNMF-UHFFFAOYSA-N
XLogP2.27
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.35
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(2-methylpyrimidin-4-yl)methylcarbamoyl-prop-2-ynylamino]acetic acid
CID 79282923
1-[(4-fluorophenyl)methyl]-3-[2-(4-prop-2-ynoxyphenyl)ethyl]-1-prop-2-ynylurea
CID 86875434
N-[(4-fluorophenyl)methyl]-N-prop-2-ynylpyridine-4-carboxamide
CID 52780863
3-[[4-[[bis(prop-2-ynyl)carbamoylamino]methyl]phenyl]methyl]-1,1-bis(prop-2-ynyl)urea
CID 129036255
1-[(4-fluorophenyl)methyl]-1-prop-2-ynyl-3-(1H-pyrazol-4-yl)urea
CID 47465257
N-[[2-(dimethylamino)pyrimidin-4-yl]methyl]-2-(4-fluorophenyl)acetamide
CID 73168053
1-[(4-chlorophenyl)methyl]-3-[(2-methylpyrimidin-4-yl)methyl]urea
CID 47323613
2-[(2-methylpyrimidin-4-yl)methylamino]-N-prop-2-ynylpropanamide
CID 54901602
3,4,5-triethoxy-N-[(4-fluorophenyl)methyl]-N-prop-2-ynylbenzamide
CID 52780861
1-benzyl-1-ethyl-3-[(4-fluorophenyl)methyl]urea
CID 38151425
1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-1-methyl-3-[(2-methylpyrimidin-4-yl)methyl]urea
CID 71865035
3-fluoro-2-hydrazinyl-N-[(2-methylpyrimidin-4-yl)methyl]benzamide
CID 62660449

Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methyl]-3-[(2-methylpyrimidin-4-yl)methyl]-1-prop-2-ynylurea?
The IUPAC name of 1-[(4-fluorophenyl)methyl]-3-[(2-methylpyrimidin-4-yl)methyl]-1-prop-2-ynylurea (CID 51097336) is 1-[(4-fluorophenyl)methyl]-3-[(2-methylpyrimidin-4-yl)methyl]-1-prop-2-ynylurea.
What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-3-[(2-methylpyrimidin-4-yl)methyl]-1-prop-2-ynylurea?
The canonical SMILES for 1-[(4-fluorophenyl)methyl]-3-[(2-methylpyrimidin-4-yl)methyl]-1-prop-2-ynylurea is C#CCN(Cc1ccc(F)cc1)C(=O)NCc1ccnc(C)n1.
What is the InChIKey of 1-[(4-fluorophenyl)methyl]-3-[(2-methylpyrimidin-4-yl)methyl]-1-prop-2-ynylurea?
The InChIKey is IMBSPBHZVHCNMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN4O/c1-3-10-22(12-14-4-6-15(18)7-5-14)17(23)20-11-16-8-9-19-13(2)21-16/h1,4-9H,10-12H2,2H3,(H,20,23).
What are the key properties of 1-[(4-fluorophenyl)methyl]-3-[(2-methylpyrimidin-4-yl)methyl]-1-prop-2-ynylurea?
1-[(4-fluorophenyl)methyl]-3-[(2-methylpyrimidin-4-yl)methyl]-1-prop-2-ynylurea has a molecular weight of 312.35 g/mol, XLogP of 2.27, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methyl]-3-[(2-methylpyrimidin-4-yl)methyl]-1-prop-2-ynylurea is sourced from PubChem (CID 51097336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).