2-fluoro-4-N-[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]benzene-1,4-diamine

C17H19FN6 — CID 165158084

IUPAC2-fluoro-4-N-[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]benzene-1,4-diamine
SMILESCc1cnc(Nc2ccc(N)c(F)c2)nc1-c1cnn(C(C)C)c1
InChIInChI=1S/C17H19FN6/c1-10(2)24-9-12(8-21-24)16-11(3)7-20-17(23-16)22-13-4-5-15(19)14(18)6-13/h4-10H,19H2,1-3H3,(H,20,22,23)
InChIKeyWGDKYGSTNBIGOD-UHFFFAOYSA-N
MW326.38 g/mol
LogP3.69
Rot. Bonds4

About 2-fluoro-4-N-[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]benzene-1,4-diamine

2-fluoro-4-N-[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]benzene-1,4-diamine (PubChem CID 165158084) has the molecular formula C17H19FN6 and a molecular weight of 326.38 g/mol. Its IUPAC name is 2-fluoro-4-N-[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]benzene-1,4-diamine.

Molecular Properties

Compound Name2-fluoro-4-N-[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]benzene-1,4-diamine
PubChem CID165158084
Molecular FormulaC17H19FN6
Molecular Weight326.38 g/mol
Exact Mass326.17
IUPAC Name2-fluoro-4-N-[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]benzene-1,4-diamine
SMILESCc1cnc(Nc2ccc(N)c(F)c2)nc1-c1cnn(C(C)C)c1
InChIInChI=1S/C17H19FN6/c1-10(2)24-9-12(8-21-24)16-11(3)7-20-17(23-16)22-13-4-5-15(19)14(18)6-13/h4-10H,19H2,1-3H3,(H,20,22,23)
InChIKeyWGDKYGSTNBIGOD-UHFFFAOYSA-N
XLogP3.69
TPSA81.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.38
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-N-[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]benzene-1,4-diamine?
The IUPAC name of 2-fluoro-4-N-[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]benzene-1,4-diamine (CID 165158084) is 2-fluoro-4-N-[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]benzene-1,4-diamine.
What is the SMILES notation for 2-fluoro-4-N-[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]benzene-1,4-diamine?
The canonical SMILES for 2-fluoro-4-N-[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]benzene-1,4-diamine is Cc1cnc(Nc2ccc(N)c(F)c2)nc1-c1cnn(C(C)C)c1.
What is the InChIKey of 2-fluoro-4-N-[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]benzene-1,4-diamine?
The InChIKey is WGDKYGSTNBIGOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19FN6/c1-10(2)24-9-12(8-21-24)16-11(3)7-20-17(23-16)22-13-4-5-15(19)14(18)6-13/h4-10H,19H2,1-3H3,(H,20,22,23).
What are the key properties of 2-fluoro-4-N-[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]benzene-1,4-diamine?
2-fluoro-4-N-[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]benzene-1,4-diamine has a molecular weight of 326.38 g/mol, XLogP of 3.69, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-N-[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]benzene-1,4-diamine is sourced from PubChem (CID 165158084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).