4-quinolin-7-yl-6-[4-(trifluoromethyl)anilino]pyrimidine-2-carbonitrile

C21H12F3N5 — CID 11188481

IUPAC4-quinolin-7-yl-6-[4-(trifluoromethyl)anilino]pyrimidine-2-carbonitrile
SMILESN#Cc1nc(Nc2ccc(C(F)(F)F)cc2)cc(-c2ccc3cccnc3c2)n1
InChIInChI=1S/C21H12F3N5/c22-21(23,24)15-5-7-16(8-6-15)27-19-11-18(28-20(12-25)29-19)14-4-3-13-2-1-9-26-17(13)10-14/h1-11H,(H,27,28,29)
InChIKeyMMVYMARCUBJBBA-UHFFFAOYSA-N
MW391.36 g/mol
LogP5.33
Rot. Bonds3

About 4-quinolin-7-yl-6-[4-(trifluoromethyl)anilino]pyrimidine-2-carbonitrile

4-quinolin-7-yl-6-[4-(trifluoromethyl)anilino]pyrimidine-2-carbonitrile (PubChem CID 11188481) has the molecular formula C21H12F3N5 and a molecular weight of 391.36 g/mol. Its IUPAC name is 4-quinolin-7-yl-6-[4-(trifluoromethyl)anilino]pyrimidine-2-carbonitrile.

Molecular Properties

Compound Name4-quinolin-7-yl-6-[4-(trifluoromethyl)anilino]pyrimidine-2-carbonitrile
PubChem CID11188481
Molecular FormulaC21H12F3N5
Molecular Weight391.36 g/mol
Exact Mass391.10
IUPAC Name4-quinolin-7-yl-6-[4-(trifluoromethyl)anilino]pyrimidine-2-carbonitrile
SMILESN#Cc1nc(Nc2ccc(C(F)(F)F)cc2)cc(-c2ccc3cccnc3c2)n1
InChIInChI=1S/C21H12F3N5/c22-21(23,24)15-5-7-16(8-6-15)27-19-11-18(28-20(12-25)29-19)14-4-3-13-2-1-9-26-17(13)10-14/h1-11H,(H,27,28,29)
InChIKeyMMVYMARCUBJBBA-UHFFFAOYSA-N
XLogP5.33
TPSA74.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.36
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

benzenesulfonic acid;6-quinolin-7-yl-2-(trifluoromethyl)-N-[4-(trifluoromethyl)phenyl]pyrimidin-4-amine
CID 11592395
benzenesulfonic acid;2-methylsulfanyl-6-quinolin-7-yl-N-[4-(trifluoromethyl)phenyl]pyrimidin-4-amine
CID 11577772
N-(2-quinolin-7-yl-4-pyridinyl)-5-(trifluoromethyl)pyridin-2-amine
CID 11748887
2-tert-butyl-5-methyl-6-quinolin-7-yl-N-[4-(trifluoromethyl)phenyl]pyrimidin-4-amine
CID 11419180
2-(morpholin-4-ylmethyl)-6-quinolin-7-yl-N-[5-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine
CID 11751668
4-quinolin-7-yl-6-(trifluoromethyl)pyrimidin-2-amine
CID 114563437
6-quinolin-7-yl-4-N-[5-(trifluoromethyl)-2-pyridinyl]pyrimidine-4,5-diamine
CID 11280496
4-N-quinolin-8-yl-6-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine
CID 112866611
N,4-dimethyl-6-quinolin-7-ylpyrimidin-2-amine
CID 81221352
6-(2-methyl-4-pyridinyl)-N-[4-(trifluoromethyl)phenyl]pyrazin-2-amine
CID 118094690
4-(2-pyridin-2-ylethylamino)-6-[3-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile;2,2,2-trifluoroacetic acid
CID 87589099
1-quinolin-7-yl-4-[4-(trifluoromethyl)phenyl]pyridin-2-one
CID 25022631

Frequently Asked Questions

What is the IUPAC name of 4-quinolin-7-yl-6-[4-(trifluoromethyl)anilino]pyrimidine-2-carbonitrile?
The IUPAC name of 4-quinolin-7-yl-6-[4-(trifluoromethyl)anilino]pyrimidine-2-carbonitrile (CID 11188481) is 4-quinolin-7-yl-6-[4-(trifluoromethyl)anilino]pyrimidine-2-carbonitrile.
What is the SMILES notation for 4-quinolin-7-yl-6-[4-(trifluoromethyl)anilino]pyrimidine-2-carbonitrile?
The canonical SMILES for 4-quinolin-7-yl-6-[4-(trifluoromethyl)anilino]pyrimidine-2-carbonitrile is N#Cc1nc(Nc2ccc(C(F)(F)F)cc2)cc(-c2ccc3cccnc3c2)n1.
What is the InChIKey of 4-quinolin-7-yl-6-[4-(trifluoromethyl)anilino]pyrimidine-2-carbonitrile?
The InChIKey is MMVYMARCUBJBBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12F3N5/c22-21(23,24)15-5-7-16(8-6-15)27-19-11-18(28-20(12-25)29-19)14-4-3-13-2-1-9-26-17(13)10-14/h1-11H,(H,27,28,29).
What are the key properties of 4-quinolin-7-yl-6-[4-(trifluoromethyl)anilino]pyrimidine-2-carbonitrile?
4-quinolin-7-yl-6-[4-(trifluoromethyl)anilino]pyrimidine-2-carbonitrile has a molecular weight of 391.36 g/mol, XLogP of 5.33, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-quinolin-7-yl-6-[4-(trifluoromethyl)anilino]pyrimidine-2-carbonitrile is sourced from PubChem (CID 11188481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).