6-[(2,6-difluoro-3-methoxyphenyl)methyl]-5-fluoro-2-N-(1-methylpyrazol-4-yl)pyrimidine-2,4-diamine

C16H15F3N6O — CID 90024554

IUPAC6-[(2,6-difluoro-3-methoxyphenyl)methyl]-5-fluoro-2-N-(1-methylpyrazol-4-yl)pyrimidine-2,4-diamine
SMILESCOc1ccc(F)c(Cc2nc(Nc3cnn(C)c3)nc(N)c2F)c1F
InChIInChI=1S/C16H15F3N6O/c1-25-7-8(6-21-25)22-16-23-11(14(19)15(20)24-16)5-9-10(17)3-4-12(26-2)13(9)18/h3-4,6-7H,5H2,1-2H3,(H3,20,22,23,24)
InChIKeyIJDXZEJUSDTUCE-UHFFFAOYSA-N
MW364.33 g/mol
LogP2.55
Rot. Bonds5

About 6-[(2,6-difluoro-3-methoxyphenyl)methyl]-5-fluoro-2-N-(1-methylpyrazol-4-yl)pyrimidine-2,4-diamine

6-[(2,6-difluoro-3-methoxyphenyl)methyl]-5-fluoro-2-N-(1-methylpyrazol-4-yl)pyrimidine-2,4-diamine (PubChem CID 90024554) has the molecular formula C16H15F3N6O and a molecular weight of 364.33 g/mol. Its IUPAC name is 6-[(2,6-difluoro-3-methoxyphenyl)methyl]-5-fluoro-2-N-(1-methylpyrazol-4-yl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name6-[(2,6-difluoro-3-methoxyphenyl)methyl]-5-fluoro-2-N-(1-methylpyrazol-4-yl)pyrimidine-2,4-diamine
PubChem CID90024554
Molecular FormulaC16H15F3N6O
Molecular Weight364.33 g/mol
Exact Mass364.13
IUPAC Name6-[(2,6-difluoro-3-methoxyphenyl)methyl]-5-fluoro-2-N-(1-methylpyrazol-4-yl)pyrimidine-2,4-diamine
SMILESCOc1ccc(F)c(Cc2nc(Nc3cnn(C)c3)nc(N)c2F)c1F
InChIInChI=1S/C16H15F3N6O/c1-25-7-8(6-21-25)22-16-23-11(14(19)15(20)24-16)5-9-10(17)3-4-12(26-2)13(9)18/h3-4,6-7H,5H2,1-2H3,(H3,20,22,23,24)
InChIKeyIJDXZEJUSDTUCE-UHFFFAOYSA-N
XLogP2.55
TPSA90.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.33
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[(2,6-difluoro-3-methoxyphenyl)methyl]-5-fluoro-2-N-(1-methylpyrazol-4-yl)pyrimidine-2,4-diamine?
The IUPAC name of 6-[(2,6-difluoro-3-methoxyphenyl)methyl]-5-fluoro-2-N-(1-methylpyrazol-4-yl)pyrimidine-2,4-diamine (CID 90024554) is 6-[(2,6-difluoro-3-methoxyphenyl)methyl]-5-fluoro-2-N-(1-methylpyrazol-4-yl)pyrimidine-2,4-diamine.
What is the SMILES notation for 6-[(2,6-difluoro-3-methoxyphenyl)methyl]-5-fluoro-2-N-(1-methylpyrazol-4-yl)pyrimidine-2,4-diamine?
The canonical SMILES for 6-[(2,6-difluoro-3-methoxyphenyl)methyl]-5-fluoro-2-N-(1-methylpyrazol-4-yl)pyrimidine-2,4-diamine is COc1ccc(F)c(Cc2nc(Nc3cnn(C)c3)nc(N)c2F)c1F.
What is the InChIKey of 6-[(2,6-difluoro-3-methoxyphenyl)methyl]-5-fluoro-2-N-(1-methylpyrazol-4-yl)pyrimidine-2,4-diamine?
The InChIKey is IJDXZEJUSDTUCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F3N6O/c1-25-7-8(6-21-25)22-16-23-11(14(19)15(20)24-16)5-9-10(17)3-4-12(26-2)13(9)18/h3-4,6-7H,5H2,1-2H3,(H3,20,22,23,24).
What are the key properties of 6-[(2,6-difluoro-3-methoxyphenyl)methyl]-5-fluoro-2-N-(1-methylpyrazol-4-yl)pyrimidine-2,4-diamine?
6-[(2,6-difluoro-3-methoxyphenyl)methyl]-5-fluoro-2-N-(1-methylpyrazol-4-yl)pyrimidine-2,4-diamine has a molecular weight of 364.33 g/mol, XLogP of 2.55, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2,6-difluoro-3-methoxyphenyl)methyl]-5-fluoro-2-N-(1-methylpyrazol-4-yl)pyrimidine-2,4-diamine is sourced from PubChem (CID 90024554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).