N-[4-[[4-[3-(cyanomethyl)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-methylphenyl]acetamide

C22H19F3N6O — CID 156831783

IUPACN-[4-[[4-[3-(cyanomethyl)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-methylphenyl]acetamide
SMILESCC(=O)Nc1ccc(Nc2ncc(C(F)(F)F)c(Nc3cccc(CC#N)c3)n2)cc1C
InChIInChI=1S/C22H19F3N6O/c1-13-10-17(6-7-19(13)28-14(2)32)30-21-27-12-18(22(23,24)25)20(31-21)29-16-5-3-4-15(11-16)8-9-26/h3-7,10-12H,8H2,1-2H3,(H,28,32)(H2,27,29,30,31)
InChIKeyMQNZYUWQIOZMTC-UHFFFAOYSA-N
MW440.43 g/mol
LogP5.32
Rot. Bonds6

About N-[4-[[4-[3-(cyanomethyl)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-methylphenyl]acetamide

N-[4-[[4-[3-(cyanomethyl)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-methylphenyl]acetamide (PubChem CID 156831783) has the molecular formula C22H19F3N6O and a molecular weight of 440.43 g/mol. Its IUPAC name is N-[4-[[4-[3-(cyanomethyl)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-methylphenyl]acetamide.

Molecular Properties

Compound NameN-[4-[[4-[3-(cyanomethyl)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-methylphenyl]acetamide
PubChem CID156831783
Molecular FormulaC22H19F3N6O
Molecular Weight440.43 g/mol
Exact Mass440.16
IUPAC NameN-[4-[[4-[3-(cyanomethyl)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-methylphenyl]acetamide
SMILESCC(=O)Nc1ccc(Nc2ncc(C(F)(F)F)c(Nc3cccc(CC#N)c3)n2)cc1C
InChIInChI=1S/C22H19F3N6O/c1-13-10-17(6-7-19(13)28-14(2)32)30-21-27-12-18(22(23,24)25)20(31-21)29-16-5-3-4-15(11-16)8-9-26/h3-7,10-12H,8H2,1-2H3,(H,28,32)(H2,27,29,30,31)
InChIKeyMQNZYUWQIOZMTC-UHFFFAOYSA-N
XLogP5.32
TPSA102.73 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.43
LogP ≤ 55.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-methyl-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]acetamide
CID 70668247
N-[2-[[2-(3-acetamidoanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]acetamide
CID 21081200
1-[3-[[2-[(6-methoxy-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]but-3-en-2-one
CID 89432436
N-[2-[[2-(3,5-dimethoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-methylphenyl]acetamide
CID 129132695
2-[3-[[5-chloro-2-(5-methoxy-2-methylanilino)pyrimidin-4-yl]amino]phenyl]acetonitrile
CID 118908068
N-[2-[[2-[3-(morpholin-4-ylmethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]acetamide
CID 21081216
N'-hydroxy-N-[4-[[4-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]octanediamide
CID 164616173
N-[3-[[2-[2-methoxy-4-(propan-2-ylamino)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 69092880
N-[4-[[5-chloro-4-[3-(trifluoromethyl)anilino]pyrimidin-2-yl]amino]phenyl]acetamide
CID 164619885
[4-[[4-[4-cyano-2-(methylcarbamoyl)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methylphosphonic acid
CID 67480278
N-[[3-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]methyl]-2-methylprop-2-enamide
CID 174897279
1-[3-[[4-(cyclopropylmethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]ethanone
CID 67218149

Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-[3-(cyanomethyl)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-methylphenyl]acetamide?
The IUPAC name of N-[4-[[4-[3-(cyanomethyl)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-methylphenyl]acetamide (CID 156831783) is N-[4-[[4-[3-(cyanomethyl)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-methylphenyl]acetamide.
What is the SMILES notation for N-[4-[[4-[3-(cyanomethyl)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-methylphenyl]acetamide?
The canonical SMILES for N-[4-[[4-[3-(cyanomethyl)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-methylphenyl]acetamide is CC(=O)Nc1ccc(Nc2ncc(C(F)(F)F)c(Nc3cccc(CC#N)c3)n2)cc1C.
What is the InChIKey of N-[4-[[4-[3-(cyanomethyl)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-methylphenyl]acetamide?
The InChIKey is MQNZYUWQIOZMTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3N6O/c1-13-10-17(6-7-19(13)28-14(2)32)30-21-27-12-18(22(23,24)25)20(31-21)29-16-5-3-4-15(11-16)8-9-26/h3-7,10-12H,8H2,1-2H3,(H,28,32)(H2,27,29,30,31).
What are the key properties of N-[4-[[4-[3-(cyanomethyl)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-methylphenyl]acetamide?
N-[4-[[4-[3-(cyanomethyl)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-methylphenyl]acetamide has a molecular weight of 440.43 g/mol, XLogP of 5.32, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[4-[3-(cyanomethyl)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-methylphenyl]acetamide is sourced from PubChem (CID 156831783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).