1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-[[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]ethyl]urea

C20H19ClF3N7O — CID 122315010

IUPAC1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-[[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]ethyl]urea
SMILESCc1nc(NCCNC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc(Nc2ccccn2)n1
InChIInChI=1S/C20H19ClF3N7O/c1-12-28-17(11-18(29-12)31-16-4-2-3-7-25-16)26-8-9-27-19(32)30-13-5-6-15(21)14(10-13)20(22,23)24/h2-7,10-11H,8-9H2,1H3,(H2,27,30,32)(H2,25,26,28,29,31)
InChIKeySVXVBTPQJGCIBN-UHFFFAOYSA-N
MW465.87 g/mol
LogP4.83
Rot. Bonds7

About 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-[[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]ethyl]urea

1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-[[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]ethyl]urea (PubChem CID 122315010) has the molecular formula C20H19ClF3N7O and a molecular weight of 465.87 g/mol. Its IUPAC name is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-[[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]ethyl]urea.

Molecular Properties

Compound Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-[[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]ethyl]urea
PubChem CID122315010
Molecular FormulaC20H19ClF3N7O
Molecular Weight465.87 g/mol
Exact Mass465.13
IUPAC Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-[[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]ethyl]urea
SMILESCc1nc(NCCNC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc(Nc2ccccn2)n1
InChIInChI=1S/C20H19ClF3N7O/c1-12-28-17(11-18(29-12)31-16-4-2-3-7-25-16)26-8-9-27-19(32)30-13-5-6-15(21)14(10-13)20(22,23)24/h2-7,10-11H,8-9H2,1H3,(H2,27,30,32)(H2,25,26,28,29,31)
InChIKeySVXVBTPQJGCIBN-UHFFFAOYSA-N
XLogP4.83
TPSA103.86 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.87
LogP ≤ 54.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(4-ethylphenyl)-3-[2-[[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]ethyl]urea
CID 122314995
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]urea
CID 121074995
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]urea
CID 122297610
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]urea
CID 121074231
N-[4-chloro-3-(trifluoromethyl)phenyl]-N'-pyridin-2-yloxamide
CID 108515817
2-methyl-N-[2-[[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]ethyl]benzamide
CID 122314928
2-methoxy-N-[2-[[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]ethyl]acetamide
CID 122314926
1-[5-[(6-chloro-2-methylpyrimidin-4-yl)amino]-2-methylphenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
CID 70673707
1-(3-chloro-4-methylphenyl)-3-[2-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]ethyl]urea
CID 121074936
3-fluoro-N-[2-[[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]ethyl]pyridine-4-carboxamide
CID 122315229
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(phenoxymethyl)urea
CID 108888847
1-(3-chlorophenyl)-3-[4-[[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]urea
CID 122317050

Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-[[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]ethyl]urea?
The IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-[[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]ethyl]urea (CID 122315010) is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-[[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]ethyl]urea.
What is the SMILES notation for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-[[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]ethyl]urea?
The canonical SMILES for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-[[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]ethyl]urea is Cc1nc(NCCNC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc(Nc2ccccn2)n1.
What is the InChIKey of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-[[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]ethyl]urea?
The InChIKey is SVXVBTPQJGCIBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClF3N7O/c1-12-28-17(11-18(29-12)31-16-4-2-3-7-25-16)26-8-9-27-19(32)30-13-5-6-15(21)14(10-13)20(22,23)24/h2-7,10-11H,8-9H2,1H3,(H2,27,30,32)(H2,25,26,28,29,31).
What are the key properties of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-[[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]ethyl]urea?
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-[[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]ethyl]urea has a molecular weight of 465.87 g/mol, XLogP of 4.83, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-[[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]ethyl]urea is sourced from PubChem (CID 122315010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).