6-chloro-5-propan-2-yl-N-(3,4,5-trifluorophenyl)pyrimidin-4-amine

C13H11ClF3N3 — CID 63730185

IUPAC6-chloro-5-propan-2-yl-N-(3,4,5-trifluorophenyl)pyrimidin-4-amine
SMILESCC(C)c1c(Cl)ncnc1Nc1cc(F)c(F)c(F)c1
InChIInChI=1S/C13H11ClF3N3/c1-6(2)10-12(14)18-5-19-13(10)20-7-3-8(15)11(17)9(16)4-7/h3-6H,1-2H3,(H,18,19,20)
InChIKeyMDLFERJGERKSEL-UHFFFAOYSA-N
MW301.70 g/mol
LogP4.41
Rot. Bonds3

About 6-chloro-5-propan-2-yl-N-(3,4,5-trifluorophenyl)pyrimidin-4-amine

6-chloro-5-propan-2-yl-N-(3,4,5-trifluorophenyl)pyrimidin-4-amine (PubChem CID 63730185) has the molecular formula C13H11ClF3N3 and a molecular weight of 301.70 g/mol. Its IUPAC name is 6-chloro-5-propan-2-yl-N-(3,4,5-trifluorophenyl)pyrimidin-4-amine.

Molecular Properties

Compound Name6-chloro-5-propan-2-yl-N-(3,4,5-trifluorophenyl)pyrimidin-4-amine
PubChem CID63730185
Molecular FormulaC13H11ClF3N3
Molecular Weight301.70 g/mol
Exact Mass301.06
IUPAC Name6-chloro-5-propan-2-yl-N-(3,4,5-trifluorophenyl)pyrimidin-4-amine
SMILESCC(C)c1c(Cl)ncnc1Nc1cc(F)c(F)c(F)c1
InChIInChI=1S/C13H11ClF3N3/c1-6(2)10-12(14)18-5-19-13(10)20-7-3-8(15)11(17)9(16)4-7/h3-6H,1-2H3,(H,18,19,20)
InChIKeyMDLFERJGERKSEL-UHFFFAOYSA-N
XLogP4.41
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.70
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

6-Chloro-N4-(p-tolyl)pyrimidine-4,5-diamine
CID 258602
4-N-(3-chloro-4-fluorophenyl)-5-[(E)-methoxyiminomethyl]pyrimidine-4,6-diamine
CID 17747104
4-N-(3-chlorophenyl)-6-N-ethylpyrimidine-4,6-diamine
CID 67304928
6-methyl-N-[3-(trifluoromethyl)phenyl]pyrimidin-4-amine
CID 16014905
N-(6-chloro-4-pyrimidinyl)-N-[4-(dimethylamino)phenyl]amine
CID 1201004
N-(2-chloro-5-fluoro-4-pyrimidinyl)-N-(2,3-dimethylphenyl)amine
CID 1714313
US10647686, Comparative Example 2
CID 21080865
US10647686, Example (38)
CID 134511917
US10647686, Example (28)
CID 134511922
US10647686, Comparative Example 1
CID 134511924
US10647686, Example (9)
CID 134511984
6-chloro-N-(3-(trifluoromethyl)phenyl)pyrimidin-4-amine
CID 57780902

Frequently Asked Questions

What is the IUPAC name of 6-chloro-5-propan-2-yl-N-(3,4,5-trifluorophenyl)pyrimidin-4-amine?
The IUPAC name of 6-chloro-5-propan-2-yl-N-(3,4,5-trifluorophenyl)pyrimidin-4-amine (CID 63730185) is 6-chloro-5-propan-2-yl-N-(3,4,5-trifluorophenyl)pyrimidin-4-amine.
What is the SMILES notation for 6-chloro-5-propan-2-yl-N-(3,4,5-trifluorophenyl)pyrimidin-4-amine?
The canonical SMILES for 6-chloro-5-propan-2-yl-N-(3,4,5-trifluorophenyl)pyrimidin-4-amine is CC(C)c1c(Cl)ncnc1Nc1cc(F)c(F)c(F)c1.
What is the InChIKey of 6-chloro-5-propan-2-yl-N-(3,4,5-trifluorophenyl)pyrimidin-4-amine?
The InChIKey is MDLFERJGERKSEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClF3N3/c1-6(2)10-12(14)18-5-19-13(10)20-7-3-8(15)11(17)9(16)4-7/h3-6H,1-2H3,(H,18,19,20).
What are the key properties of 6-chloro-5-propan-2-yl-N-(3,4,5-trifluorophenyl)pyrimidin-4-amine?
6-chloro-5-propan-2-yl-N-(3,4,5-trifluorophenyl)pyrimidin-4-amine has a molecular weight of 301.70 g/mol, XLogP of 4.41, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-5-propan-2-yl-N-(3,4,5-trifluorophenyl)pyrimidin-4-amine is sourced from PubChem (CID 63730185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).