1-[4-[[2-amino-6-(5-chloro-2-methylphenyl)pyrimidin-4-yl]amino]phenyl]-2,2,2-trifluoroethanol

C19H16ClF3N4O — CID 42606402

IUPAC1-[4-[[2-amino-6-(5-chloro-2-methylphenyl)pyrimidin-4-yl]amino]phenyl]-2,2,2-trifluoroethanol
SMILESCc1ccc(Cl)cc1-c1cc(Nc2ccc(C(O)C(F)(F)F)cc2)nc(N)n1
InChIInChI=1S/C19H16ClF3N4O/c1-10-2-5-12(20)8-14(10)15-9-16(27-18(24)26-15)25-13-6-3-11(4-7-13)17(28)19(21,22)23/h2-9,17,28H,1H3,(H3,24,25,26,27)
InChIKeyMHRGMZJSONBUFQ-UHFFFAOYSA-N
MW408.81 g/mol
LogP5.03
Rot. Bonds4

About 1-[4-[[2-amino-6-(5-chloro-2-methylphenyl)pyrimidin-4-yl]amino]phenyl]-2,2,2-trifluoroethanol

1-[4-[[2-amino-6-(5-chloro-2-methylphenyl)pyrimidin-4-yl]amino]phenyl]-2,2,2-trifluoroethanol (PubChem CID 42606402) has the molecular formula C19H16ClF3N4O and a molecular weight of 408.81 g/mol. Its IUPAC name is 1-[4-[[2-amino-6-(5-chloro-2-methylphenyl)pyrimidin-4-yl]amino]phenyl]-2,2,2-trifluoroethanol.

Molecular Properties

Compound Name1-[4-[[2-amino-6-(5-chloro-2-methylphenyl)pyrimidin-4-yl]amino]phenyl]-2,2,2-trifluoroethanol
PubChem CID42606402
Molecular FormulaC19H16ClF3N4O
Molecular Weight408.81 g/mol
Exact Mass408.10
IUPAC Name1-[4-[[2-amino-6-(5-chloro-2-methylphenyl)pyrimidin-4-yl]amino]phenyl]-2,2,2-trifluoroethanol
SMILESCc1ccc(Cl)cc1-c1cc(Nc2ccc(C(O)C(F)(F)F)cc2)nc(N)n1
InChIInChI=1S/C19H16ClF3N4O/c1-10-2-5-12(20)8-14(10)15-9-16(27-18(24)26-15)25-13-6-3-11(4-7-13)17(28)19(21,22)23/h2-9,17,28H,1H3,(H3,24,25,26,27)
InChIKeyMHRGMZJSONBUFQ-UHFFFAOYSA-N
XLogP5.03
TPSA84.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.81
LogP ≤ 55.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[2-amino-6-(5-chloro-2-methylphenyl)pyrimidin-4-yl]amino]phenyl]-2,2,2-trifluoroethanol?
The IUPAC name of 1-[4-[[2-amino-6-(5-chloro-2-methylphenyl)pyrimidin-4-yl]amino]phenyl]-2,2,2-trifluoroethanol (CID 42606402) is 1-[4-[[2-amino-6-(5-chloro-2-methylphenyl)pyrimidin-4-yl]amino]phenyl]-2,2,2-trifluoroethanol.
What is the SMILES notation for 1-[4-[[2-amino-6-(5-chloro-2-methylphenyl)pyrimidin-4-yl]amino]phenyl]-2,2,2-trifluoroethanol?
The canonical SMILES for 1-[4-[[2-amino-6-(5-chloro-2-methylphenyl)pyrimidin-4-yl]amino]phenyl]-2,2,2-trifluoroethanol is Cc1ccc(Cl)cc1-c1cc(Nc2ccc(C(O)C(F)(F)F)cc2)nc(N)n1.
What is the InChIKey of 1-[4-[[2-amino-6-(5-chloro-2-methylphenyl)pyrimidin-4-yl]amino]phenyl]-2,2,2-trifluoroethanol?
The InChIKey is MHRGMZJSONBUFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClF3N4O/c1-10-2-5-12(20)8-14(10)15-9-16(27-18(24)26-15)25-13-6-3-11(4-7-13)17(28)19(21,22)23/h2-9,17,28H,1H3,(H3,24,25,26,27).
What are the key properties of 1-[4-[[2-amino-6-(5-chloro-2-methylphenyl)pyrimidin-4-yl]amino]phenyl]-2,2,2-trifluoroethanol?
1-[4-[[2-amino-6-(5-chloro-2-methylphenyl)pyrimidin-4-yl]amino]phenyl]-2,2,2-trifluoroethanol has a molecular weight of 408.81 g/mol, XLogP of 5.03, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[2-amino-6-(5-chloro-2-methylphenyl)pyrimidin-4-yl]amino]phenyl]-2,2,2-trifluoroethanol is sourced from PubChem (CID 42606402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).