4-[3-fluoro-4-(2-methylpropoxy)phenyl]-5-methyl-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine

C19H22FN5O — CID 69092156

IUPAC4-[3-fluoro-4-(2-methylpropoxy)phenyl]-5-methyl-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine
SMILESCc1cnc(Nc2cnn(C)c2)nc1-c1ccc(OCC(C)C)c(F)c1
InChIInChI=1S/C19H22FN5O/c1-12(2)11-26-17-6-5-14(7-16(17)20)18-13(3)8-21-19(24-18)23-15-9-22-25(4)10-15/h5-10,12H,11H2,1-4H3,(H,21,23,24)
InChIKeyCCNKWWLRRQSZMW-UHFFFAOYSA-N
MW355.42 g/mol
LogP4.10
Rot. Bonds6

About 4-[3-fluoro-4-(2-methylpropoxy)phenyl]-5-methyl-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine

4-[3-fluoro-4-(2-methylpropoxy)phenyl]-5-methyl-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine (PubChem CID 69092156) has the molecular formula C19H22FN5O and a molecular weight of 355.42 g/mol. Its IUPAC name is 4-[3-fluoro-4-(2-methylpropoxy)phenyl]-5-methyl-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-[3-fluoro-4-(2-methylpropoxy)phenyl]-5-methyl-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine
PubChem CID69092156
Molecular FormulaC19H22FN5O
Molecular Weight355.42 g/mol
Exact Mass355.18
IUPAC Name4-[3-fluoro-4-(2-methylpropoxy)phenyl]-5-methyl-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine
SMILESCc1cnc(Nc2cnn(C)c2)nc1-c1ccc(OCC(C)C)c(F)c1
InChIInChI=1S/C19H22FN5O/c1-12(2)11-26-17-6-5-14(7-16(17)20)18-13(3)8-21-19(24-18)23-15-9-22-25(4)10-15/h5-10,12H,11H2,1-4H3,(H,21,23,24)
InChIKeyCCNKWWLRRQSZMW-UHFFFAOYSA-N
XLogP4.10
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.42
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[3-fluoro-4-(2-methylpropoxy)phenyl]-5-methyl-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine?
The IUPAC name of 4-[3-fluoro-4-(2-methylpropoxy)phenyl]-5-methyl-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine (CID 69092156) is 4-[3-fluoro-4-(2-methylpropoxy)phenyl]-5-methyl-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine.
What is the SMILES notation for 4-[3-fluoro-4-(2-methylpropoxy)phenyl]-5-methyl-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine?
The canonical SMILES for 4-[3-fluoro-4-(2-methylpropoxy)phenyl]-5-methyl-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine is Cc1cnc(Nc2cnn(C)c2)nc1-c1ccc(OCC(C)C)c(F)c1.
What is the InChIKey of 4-[3-fluoro-4-(2-methylpropoxy)phenyl]-5-methyl-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine?
The InChIKey is CCNKWWLRRQSZMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FN5O/c1-12(2)11-26-17-6-5-14(7-16(17)20)18-13(3)8-21-19(24-18)23-15-9-22-25(4)10-15/h5-10,12H,11H2,1-4H3,(H,21,23,24).
What are the key properties of 4-[3-fluoro-4-(2-methylpropoxy)phenyl]-5-methyl-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine?
4-[3-fluoro-4-(2-methylpropoxy)phenyl]-5-methyl-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine has a molecular weight of 355.42 g/mol, XLogP of 4.10, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-fluoro-4-(2-methylpropoxy)phenyl]-5-methyl-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine is sourced from PubChem (CID 69092156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).