1-[3-[(6-chloro-2-methylpyrimidin-4-yl)amino]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea

C19H14Cl2F3N5O — CID 70674520

IUPAC1-[3-[(6-chloro-2-methylpyrimidin-4-yl)amino]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
SMILESCc1nc(Cl)cc(Nc2cccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c2)n1
InChIInChI=1S/C19H14Cl2F3N5O/c1-10-25-16(21)9-17(26-10)27-11-3-2-4-12(7-11)28-18(30)29-13-5-6-15(20)14(8-13)19(22,23)24/h2-9H,1H3,(H,25,26,27)(H2,28,29,30)
InChIKeyOQNAEPJXWHOMFY-UHFFFAOYSA-N
MW456.26 g/mol
LogP6.50
Rot. Bonds4

About 1-[3-[(6-chloro-2-methylpyrimidin-4-yl)amino]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea

1-[3-[(6-chloro-2-methylpyrimidin-4-yl)amino]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea (PubChem CID 70674520) has the molecular formula C19H14Cl2F3N5O and a molecular weight of 456.26 g/mol. Its IUPAC name is 1-[3-[(6-chloro-2-methylpyrimidin-4-yl)amino]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[3-[(6-chloro-2-methylpyrimidin-4-yl)amino]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
PubChem CID70674520
Molecular FormulaC19H14Cl2F3N5O
Molecular Weight456.26 g/mol
Exact Mass455.05
IUPAC Name1-[3-[(6-chloro-2-methylpyrimidin-4-yl)amino]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
SMILESCc1nc(Cl)cc(Nc2cccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c2)n1
InChIInChI=1S/C19H14Cl2F3N5O/c1-10-25-16(21)9-17(26-10)27-11-3-2-4-12(7-11)28-18(30)29-13-5-6-15(20)14(8-13)19(22,23)24/h2-9H,1H3,(H,25,26,27)(H2,28,29,30)
InChIKeyOQNAEPJXWHOMFY-UHFFFAOYSA-N
XLogP6.50
TPSA78.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.26
LogP ≤ 56.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[(6-chloro-2-methylpyrimidin-4-yl)amino]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[3-[(6-chloro-2-methylpyrimidin-4-yl)amino]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea (CID 70674520) is 1-[3-[(6-chloro-2-methylpyrimidin-4-yl)amino]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[3-[(6-chloro-2-methylpyrimidin-4-yl)amino]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[3-[(6-chloro-2-methylpyrimidin-4-yl)amino]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea is Cc1nc(Cl)cc(Nc2cccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c2)n1.
What is the InChIKey of 1-[3-[(6-chloro-2-methylpyrimidin-4-yl)amino]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea?
The InChIKey is OQNAEPJXWHOMFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14Cl2F3N5O/c1-10-25-16(21)9-17(26-10)27-11-3-2-4-12(7-11)28-18(30)29-13-5-6-15(20)14(8-13)19(22,23)24/h2-9H,1H3,(H,25,26,27)(H2,28,29,30).
What are the key properties of 1-[3-[(6-chloro-2-methylpyrimidin-4-yl)amino]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea?
1-[3-[(6-chloro-2-methylpyrimidin-4-yl)amino]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea has a molecular weight of 456.26 g/mol, XLogP of 6.50, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(6-chloro-2-methylpyrimidin-4-yl)amino]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 70674520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).