5-methyl-2-N-(1-methylpyrazol-4-yl)-4-N-[(2,3,5-trifluorophenyl)methyl]pyrimidine-2,4-diamine

C16H15F3N6 — CID 72706416

IUPAC5-methyl-2-N-(1-methylpyrazol-4-yl)-4-N-[(2,3,5-trifluorophenyl)methyl]pyrimidine-2,4-diamine
SMILESCc1cnc(Nc2cnn(C)c2)nc1NCc1cc(F)cc(F)c1F
InChIInChI=1S/C16H15F3N6/c1-9-5-21-16(23-12-7-22-25(2)8-12)24-15(9)20-6-10-3-11(17)4-13(18)14(10)19/h3-5,7-8H,6H2,1-2H3,(H2,20,21,23,24)
InChIKeyIKRMBWXXGBBRDY-UHFFFAOYSA-N
MW348.33 g/mol
LogP3.29
Rot. Bonds5

About 5-methyl-2-N-(1-methylpyrazol-4-yl)-4-N-[(2,3,5-trifluorophenyl)methyl]pyrimidine-2,4-diamine

5-methyl-2-N-(1-methylpyrazol-4-yl)-4-N-[(2,3,5-trifluorophenyl)methyl]pyrimidine-2,4-diamine (PubChem CID 72706416) has the molecular formula C16H15F3N6 and a molecular weight of 348.33 g/mol. Its IUPAC name is 5-methyl-2-N-(1-methylpyrazol-4-yl)-4-N-[(2,3,5-trifluorophenyl)methyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-methyl-2-N-(1-methylpyrazol-4-yl)-4-N-[(2,3,5-trifluorophenyl)methyl]pyrimidine-2,4-diamine
PubChem CID72706416
Molecular FormulaC16H15F3N6
Molecular Weight348.33 g/mol
Exact Mass348.13
IUPAC Name5-methyl-2-N-(1-methylpyrazol-4-yl)-4-N-[(2,3,5-trifluorophenyl)methyl]pyrimidine-2,4-diamine
SMILESCc1cnc(Nc2cnn(C)c2)nc1NCc1cc(F)cc(F)c1F
InChIInChI=1S/C16H15F3N6/c1-9-5-21-16(23-12-7-22-25(2)8-12)24-15(9)20-6-10-3-11(17)4-13(18)14(10)19/h3-5,7-8H,6H2,1-2H3,(H2,20,21,23,24)
InChIKeyIKRMBWXXGBBRDY-UHFFFAOYSA-N
XLogP3.29
TPSA67.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.33
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-N-(1-methylpyrazol-4-yl)-4-N-[(2,3,5-trifluorophenyl)methyl]pyrimidine-2,4-diamine?
The IUPAC name of 5-methyl-2-N-(1-methylpyrazol-4-yl)-4-N-[(2,3,5-trifluorophenyl)methyl]pyrimidine-2,4-diamine (CID 72706416) is 5-methyl-2-N-(1-methylpyrazol-4-yl)-4-N-[(2,3,5-trifluorophenyl)methyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 5-methyl-2-N-(1-methylpyrazol-4-yl)-4-N-[(2,3,5-trifluorophenyl)methyl]pyrimidine-2,4-diamine?
The canonical SMILES for 5-methyl-2-N-(1-methylpyrazol-4-yl)-4-N-[(2,3,5-trifluorophenyl)methyl]pyrimidine-2,4-diamine is Cc1cnc(Nc2cnn(C)c2)nc1NCc1cc(F)cc(F)c1F.
What is the InChIKey of 5-methyl-2-N-(1-methylpyrazol-4-yl)-4-N-[(2,3,5-trifluorophenyl)methyl]pyrimidine-2,4-diamine?
The InChIKey is IKRMBWXXGBBRDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F3N6/c1-9-5-21-16(23-12-7-22-25(2)8-12)24-15(9)20-6-10-3-11(17)4-13(18)14(10)19/h3-5,7-8H,6H2,1-2H3,(H2,20,21,23,24).
What are the key properties of 5-methyl-2-N-(1-methylpyrazol-4-yl)-4-N-[(2,3,5-trifluorophenyl)methyl]pyrimidine-2,4-diamine?
5-methyl-2-N-(1-methylpyrazol-4-yl)-4-N-[(2,3,5-trifluorophenyl)methyl]pyrimidine-2,4-diamine has a molecular weight of 348.33 g/mol, XLogP of 3.29, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-N-(1-methylpyrazol-4-yl)-4-N-[(2,3,5-trifluorophenyl)methyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 72706416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).