2-N-[2-methoxy-4-(2-methylpyrazol-3-yl)phenyl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine

C17H17F3N6O — CID 71566620

IUPAC2-N-[2-methoxy-4-(2-methylpyrazol-3-yl)phenyl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine
SMILESCNc1nc(Nc2ccc(-c3ccnn3C)cc2OC)ncc1C(F)(F)F
InChIInChI=1S/C17H17F3N6O/c1-21-15-11(17(18,19)20)9-22-16(25-15)24-12-5-4-10(8-14(12)27-3)13-6-7-23-26(13)2/h4-9H,1-3H3,(H2,21,22,24,25)
InChIKeyKVYXOOIQSIRKGI-UHFFFAOYSA-N
MW378.36 g/mol
LogP3.69
Rot. Bonds5

About 2-N-[2-methoxy-4-(2-methylpyrazol-3-yl)phenyl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine

2-N-[2-methoxy-4-(2-methylpyrazol-3-yl)phenyl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine (PubChem CID 71566620) has the molecular formula C17H17F3N6O and a molecular weight of 378.36 g/mol. Its IUPAC name is 2-N-[2-methoxy-4-(2-methylpyrazol-3-yl)phenyl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-[2-methoxy-4-(2-methylpyrazol-3-yl)phenyl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine
PubChem CID71566620
Molecular FormulaC17H17F3N6O
Molecular Weight378.36 g/mol
Exact Mass378.14
IUPAC Name2-N-[2-methoxy-4-(2-methylpyrazol-3-yl)phenyl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine
SMILESCNc1nc(Nc2ccc(-c3ccnn3C)cc2OC)ncc1C(F)(F)F
InChIInChI=1S/C17H17F3N6O/c1-21-15-11(17(18,19)20)9-22-16(25-15)24-12-5-4-10(8-14(12)27-3)13-6-7-23-26(13)2/h4-9H,1-3H3,(H2,21,22,24,25)
InChIKeyKVYXOOIQSIRKGI-UHFFFAOYSA-N
XLogP3.69
TPSA76.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.36
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-N-[2-methoxy-4-(2-methylpyrazol-3-yl)phenyl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The IUPAC name of 2-N-[2-methoxy-4-(2-methylpyrazol-3-yl)phenyl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine (CID 71566620) is 2-N-[2-methoxy-4-(2-methylpyrazol-3-yl)phenyl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-[2-methoxy-4-(2-methylpyrazol-3-yl)phenyl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-[2-methoxy-4-(2-methylpyrazol-3-yl)phenyl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine is CNc1nc(Nc2ccc(-c3ccnn3C)cc2OC)ncc1C(F)(F)F.
What is the InChIKey of 2-N-[2-methoxy-4-(2-methylpyrazol-3-yl)phenyl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The InChIKey is KVYXOOIQSIRKGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3N6O/c1-21-15-11(17(18,19)20)9-22-16(25-15)24-12-5-4-10(8-14(12)27-3)13-6-7-23-26(13)2/h4-9H,1-3H3,(H2,21,22,24,25).
What are the key properties of 2-N-[2-methoxy-4-(2-methylpyrazol-3-yl)phenyl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine?
2-N-[2-methoxy-4-(2-methylpyrazol-3-yl)phenyl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine has a molecular weight of 378.36 g/mol, XLogP of 3.69, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[2-methoxy-4-(2-methylpyrazol-3-yl)phenyl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 71566620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).