1-[(2-methyl-6-oxo-1H-pyrimidin-5-yl)methyl]-3-[3-[3-(trifluoromethyl)phenyl]propyl]urea

C17H19F3N4O2 — CID 154837789

IUPAC1-[(2-methyl-6-oxo-1H-pyrimidin-5-yl)methyl]-3-[3-[3-(trifluoromethyl)phenyl]propyl]urea
SMILESCc1ncc(CNC(=O)NCCCc2cccc(C(F)(F)F)c2)c(=O)[nH]1
InChIInChI=1S/C17H19F3N4O2/c1-11-22-9-13(15(25)24-11)10-23-16(26)21-7-3-5-12-4-2-6-14(8-12)17(18,19)20/h2,4,6,8-9H,3,5,7,10H2,1H3,(H2,21,23,26)(H,22,24,25)
InChIKeyLSRQDKVUOUVTMV-UHFFFAOYSA-N
MW368.36 g/mol
LogP2.53
Rot. Bonds6

About 1-[(2-methyl-6-oxo-1H-pyrimidin-5-yl)methyl]-3-[3-[3-(trifluoromethyl)phenyl]propyl]urea

1-[(2-methyl-6-oxo-1H-pyrimidin-5-yl)methyl]-3-[3-[3-(trifluoromethyl)phenyl]propyl]urea (PubChem CID 154837789) has the molecular formula C17H19F3N4O2 and a molecular weight of 368.36 g/mol. Its IUPAC name is 1-[(2-methyl-6-oxo-1H-pyrimidin-5-yl)methyl]-3-[3-[3-(trifluoromethyl)phenyl]propyl]urea.

Molecular Properties

Compound Name1-[(2-methyl-6-oxo-1H-pyrimidin-5-yl)methyl]-3-[3-[3-(trifluoromethyl)phenyl]propyl]urea
PubChem CID154837789
Molecular FormulaC17H19F3N4O2
Molecular Weight368.36 g/mol
Exact Mass368.15
IUPAC Name1-[(2-methyl-6-oxo-1H-pyrimidin-5-yl)methyl]-3-[3-[3-(trifluoromethyl)phenyl]propyl]urea
SMILESCc1ncc(CNC(=O)NCCCc2cccc(C(F)(F)F)c2)c(=O)[nH]1
InChIInChI=1S/C17H19F3N4O2/c1-11-22-9-13(15(25)24-11)10-23-16(26)21-7-3-5-12-4-2-6-14(8-12)17(18,19)20/h2,4,6,8-9H,3,5,7,10H2,1H3,(H2,21,23,26)(H,22,24,25)
InChIKeyLSRQDKVUOUVTMV-UHFFFAOYSA-N
XLogP2.53
TPSA86.88 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.36
LogP ≤ 52.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(4-methoxyphenoxy)propyl]-3-[[3-(trifluoromethyl)phenyl]methyl]urea
CID 60580823
1-[3-(2-phenylethoxy)propyl]-3-[[3-(trifluoromethyl)phenyl]methyl]urea
CID 60543843
1-(3-methylsulfonylphenyl)-3-[3-[3-(trifluoromethyl)phenyl]propyl]urea
CID 166182115
5-phenylmethoxy-N-[3-[3-(trifluoromethyl)phenyl]propyl]pyrazine-2-carboxamide
CID 155962309
1-(azetidin-3-ylmethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]urea
CID 117235419
dihydroxy-methoxy-[3-[3-(trifluoromethyl)phenyl]propyl]silane
CID 90173460
1-(1-propan-2-ylpyrazol-4-yl)-3-[2-[3-(trifluoromethyl)phenyl]ethyl]urea
CID 74235563
N-[(4-methyl-1H-pyrazol-5-yl)methyl]-2-[3-(trifluoromethyl)phenyl]acetamide
CID 155953936
2-[3-(trifluoromethyl)phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
CID 26241577
1-butyl-3-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]urea
CID 3468600
1-(4-methylphenyl)-3-[[3-(trifluoromethyl)phenyl]methyl]urea
CID 4531191
2-methyl-3-[[3-(trifluoromethyl)phenyl]methylcarbamoylamino]propanoic acid
CID 62671146

Frequently Asked Questions

What is the IUPAC name of 1-[(2-methyl-6-oxo-1H-pyrimidin-5-yl)methyl]-3-[3-[3-(trifluoromethyl)phenyl]propyl]urea?
The IUPAC name of 1-[(2-methyl-6-oxo-1H-pyrimidin-5-yl)methyl]-3-[3-[3-(trifluoromethyl)phenyl]propyl]urea (CID 154837789) is 1-[(2-methyl-6-oxo-1H-pyrimidin-5-yl)methyl]-3-[3-[3-(trifluoromethyl)phenyl]propyl]urea.
What is the SMILES notation for 1-[(2-methyl-6-oxo-1H-pyrimidin-5-yl)methyl]-3-[3-[3-(trifluoromethyl)phenyl]propyl]urea?
The canonical SMILES for 1-[(2-methyl-6-oxo-1H-pyrimidin-5-yl)methyl]-3-[3-[3-(trifluoromethyl)phenyl]propyl]urea is Cc1ncc(CNC(=O)NCCCc2cccc(C(F)(F)F)c2)c(=O)[nH]1.
What is the InChIKey of 1-[(2-methyl-6-oxo-1H-pyrimidin-5-yl)methyl]-3-[3-[3-(trifluoromethyl)phenyl]propyl]urea?
The InChIKey is LSRQDKVUOUVTMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F3N4O2/c1-11-22-9-13(15(25)24-11)10-23-16(26)21-7-3-5-12-4-2-6-14(8-12)17(18,19)20/h2,4,6,8-9H,3,5,7,10H2,1H3,(H2,21,23,26)(H,22,24,25).
What are the key properties of 1-[(2-methyl-6-oxo-1H-pyrimidin-5-yl)methyl]-3-[3-[3-(trifluoromethyl)phenyl]propyl]urea?
1-[(2-methyl-6-oxo-1H-pyrimidin-5-yl)methyl]-3-[3-[3-(trifluoromethyl)phenyl]propyl]urea has a molecular weight of 368.36 g/mol, XLogP of 2.53, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methyl-6-oxo-1H-pyrimidin-5-yl)methyl]-3-[3-[3-(trifluoromethyl)phenyl]propyl]urea is sourced from PubChem (CID 154837789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).