1-(3-chloro-4-methylphenyl)-3-[4-[3-(dimethylamino)propylamino]-5-fluoro-6-(trifluoromethyl)pyrimidin-2-yl]urea

C18H21ClF4N6O — CID 158974895

IUPAC1-(3-chloro-4-methylphenyl)-3-[4-[3-(dimethylamino)propylamino]-5-fluoro-6-(trifluoromethyl)pyrimidin-2-yl]urea
SMILESCc1ccc(NC(=O)Nc2nc(NCCCN(C)C)c(F)c(C(F)(F)F)n2)cc1Cl
InChIInChI=1S/C18H21ClF4N6O/c1-10-5-6-11(9-12(10)19)25-17(30)28-16-26-14(18(21,22)23)13(20)15(27-16)24-7-4-8-29(2)3/h5-6,9H,4,7-8H2,1-3H3,(H3,24,25,26,27,28,30)
InChIKeyKLOMZUWGDYTFMZ-UHFFFAOYSA-N
MW448.85 g/mol
LogP4.60
Rot. Bonds7

About 1-(3-chloro-4-methylphenyl)-3-[4-[3-(dimethylamino)propylamino]-5-fluoro-6-(trifluoromethyl)pyrimidin-2-yl]urea

1-(3-chloro-4-methylphenyl)-3-[4-[3-(dimethylamino)propylamino]-5-fluoro-6-(trifluoromethyl)pyrimidin-2-yl]urea (PubChem CID 158974895) has the molecular formula C18H21ClF4N6O and a molecular weight of 448.85 g/mol. Its IUPAC name is 1-(3-chloro-4-methylphenyl)-3-[4-[3-(dimethylamino)propylamino]-5-fluoro-6-(trifluoromethyl)pyrimidin-2-yl]urea.

Molecular Properties

Compound Name1-(3-chloro-4-methylphenyl)-3-[4-[3-(dimethylamino)propylamino]-5-fluoro-6-(trifluoromethyl)pyrimidin-2-yl]urea
PubChem CID158974895
Molecular FormulaC18H21ClF4N6O
Molecular Weight448.85 g/mol
Exact Mass448.14
IUPAC Name1-(3-chloro-4-methylphenyl)-3-[4-[3-(dimethylamino)propylamino]-5-fluoro-6-(trifluoromethyl)pyrimidin-2-yl]urea
SMILESCc1ccc(NC(=O)Nc2nc(NCCCN(C)C)c(F)c(C(F)(F)F)n2)cc1Cl
InChIInChI=1S/C18H21ClF4N6O/c1-10-5-6-11(9-12(10)19)25-17(30)28-16-26-14(18(21,22)23)13(20)15(27-16)24-7-4-8-29(2)3/h5-6,9H,4,7-8H2,1-3H3,(H3,24,25,26,27,28,30)
InChIKeyKLOMZUWGDYTFMZ-UHFFFAOYSA-N
XLogP4.60
TPSA82.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.85
LogP ≤ 54.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methylphenyl)-3-[4-[3-(dimethylamino)propylamino]-5-fluoro-6-(trifluoromethyl)pyrimidin-2-yl]urea?
The IUPAC name of 1-(3-chloro-4-methylphenyl)-3-[4-[3-(dimethylamino)propylamino]-5-fluoro-6-(trifluoromethyl)pyrimidin-2-yl]urea (CID 158974895) is 1-(3-chloro-4-methylphenyl)-3-[4-[3-(dimethylamino)propylamino]-5-fluoro-6-(trifluoromethyl)pyrimidin-2-yl]urea.
What is the SMILES notation for 1-(3-chloro-4-methylphenyl)-3-[4-[3-(dimethylamino)propylamino]-5-fluoro-6-(trifluoromethyl)pyrimidin-2-yl]urea?
The canonical SMILES for 1-(3-chloro-4-methylphenyl)-3-[4-[3-(dimethylamino)propylamino]-5-fluoro-6-(trifluoromethyl)pyrimidin-2-yl]urea is Cc1ccc(NC(=O)Nc2nc(NCCCN(C)C)c(F)c(C(F)(F)F)n2)cc1Cl.
What is the InChIKey of 1-(3-chloro-4-methylphenyl)-3-[4-[3-(dimethylamino)propylamino]-5-fluoro-6-(trifluoromethyl)pyrimidin-2-yl]urea?
The InChIKey is KLOMZUWGDYTFMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClF4N6O/c1-10-5-6-11(9-12(10)19)25-17(30)28-16-26-14(18(21,22)23)13(20)15(27-16)24-7-4-8-29(2)3/h5-6,9H,4,7-8H2,1-3H3,(H3,24,25,26,27,28,30).
What are the key properties of 1-(3-chloro-4-methylphenyl)-3-[4-[3-(dimethylamino)propylamino]-5-fluoro-6-(trifluoromethyl)pyrimidin-2-yl]urea?
1-(3-chloro-4-methylphenyl)-3-[4-[3-(dimethylamino)propylamino]-5-fluoro-6-(trifluoromethyl)pyrimidin-2-yl]urea has a molecular weight of 448.85 g/mol, XLogP of 4.60, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methylphenyl)-3-[4-[3-(dimethylamino)propylamino]-5-fluoro-6-(trifluoromethyl)pyrimidin-2-yl]urea is sourced from PubChem (CID 158974895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).