6-cyclopropyl-N-[(4-methoxyphenyl)methyl]-2-(1-methylimidazol-2-yl)pyrimidin-4-amine;2,2,2-trifluoroacetic acid

C21H22F3N5O3 — CID 91800739

IUPAC6-cyclopropyl-N-[(4-methoxyphenyl)methyl]-2-(1-methylimidazol-2-yl)pyrimidin-4-amine;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(CNc2cc(C3CC3)nc(-c3nccn3C)n2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H21N5O.C2HF3O2/c1-24-10-9-20-19(24)18-22-16(14-5-6-14)11-17(23-18)21-12-13-3-7-15(25-2)8-4-13;3-2(4,5)1(6)7/h3-4,7-11,14H,5-6,12H2,1-2H3,(H,21,22,23);(H,6,7)
InChIKeyJSLLLCMIKJYBCQ-UHFFFAOYSA-N
MW449.43 g/mol
LogP4.01
Rot. Bonds6

About 6-cyclopropyl-N-[(4-methoxyphenyl)methyl]-2-(1-methylimidazol-2-yl)pyrimidin-4-amine;2,2,2-trifluoroacetic acid

6-cyclopropyl-N-[(4-methoxyphenyl)methyl]-2-(1-methylimidazol-2-yl)pyrimidin-4-amine;2,2,2-trifluoroacetic acid (PubChem CID 91800739) has the molecular formula C21H22F3N5O3 and a molecular weight of 449.43 g/mol. Its IUPAC name is 6-cyclopropyl-N-[(4-methoxyphenyl)methyl]-2-(1-methylimidazol-2-yl)pyrimidin-4-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name6-cyclopropyl-N-[(4-methoxyphenyl)methyl]-2-(1-methylimidazol-2-yl)pyrimidin-4-amine;2,2,2-trifluoroacetic acid
PubChem CID91800739
Molecular FormulaC21H22F3N5O3
Molecular Weight449.43 g/mol
Exact Mass449.17
IUPAC Name6-cyclopropyl-N-[(4-methoxyphenyl)methyl]-2-(1-methylimidazol-2-yl)pyrimidin-4-amine;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(CNc2cc(C3CC3)nc(-c3nccn3C)n2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H21N5O.C2HF3O2/c1-24-10-9-20-19(24)18-22-16(14-5-6-14)11-17(23-18)21-12-13-3-7-15(25-2)8-4-13;3-2(4,5)1(6)7/h3-4,7-11,14H,5-6,12H2,1-2H3,(H,21,22,23);(H,6,7)
InChIKeyJSLLLCMIKJYBCQ-UHFFFAOYSA-N
XLogP4.01
TPSA102.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.43
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-cyclopropyl-N-[(4-methoxyphenyl)methyl]-2-(1-methylimidazol-2-yl)pyrimidin-4-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of 6-cyclopropyl-N-[(4-methoxyphenyl)methyl]-2-(1-methylimidazol-2-yl)pyrimidin-4-amine;2,2,2-trifluoroacetic acid (CID 91800739) is 6-cyclopropyl-N-[(4-methoxyphenyl)methyl]-2-(1-methylimidazol-2-yl)pyrimidin-4-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 6-cyclopropyl-N-[(4-methoxyphenyl)methyl]-2-(1-methylimidazol-2-yl)pyrimidin-4-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 6-cyclopropyl-N-[(4-methoxyphenyl)methyl]-2-(1-methylimidazol-2-yl)pyrimidin-4-amine;2,2,2-trifluoroacetic acid is COc1ccc(CNc2cc(C3CC3)nc(-c3nccn3C)n2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 6-cyclopropyl-N-[(4-methoxyphenyl)methyl]-2-(1-methylimidazol-2-yl)pyrimidin-4-amine;2,2,2-trifluoroacetic acid?
The InChIKey is JSLLLCMIKJYBCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O.C2HF3O2/c1-24-10-9-20-19(24)18-22-16(14-5-6-14)11-17(23-18)21-12-13-3-7-15(25-2)8-4-13;3-2(4,5)1(6)7/h3-4,7-11,14H,5-6,12H2,1-2H3,(H,21,22,23);(H,6,7).
What are the key properties of 6-cyclopropyl-N-[(4-methoxyphenyl)methyl]-2-(1-methylimidazol-2-yl)pyrimidin-4-amine;2,2,2-trifluoroacetic acid?
6-cyclopropyl-N-[(4-methoxyphenyl)methyl]-2-(1-methylimidazol-2-yl)pyrimidin-4-amine;2,2,2-trifluoroacetic acid has a molecular weight of 449.43 g/mol, XLogP of 4.01, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclopropyl-N-[(4-methoxyphenyl)methyl]-2-(1-methylimidazol-2-yl)pyrimidin-4-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 91800739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).