5-methyl-2-N-(1H-pyrazol-4-yl)-4-N-[(2,3,6-trifluorophenyl)methyl]pyrimidine-2,4-diamine

C15H13F3N6 — CID 141388759

IUPAC5-methyl-2-N-(1H-pyrazol-4-yl)-4-N-[(2,3,6-trifluorophenyl)methyl]pyrimidine-2,4-diamine
SMILESCc1cnc(Nc2cn[nH]c2)nc1NCc1c(F)ccc(F)c1F
InChIInChI=1S/C15H13F3N6/c1-8-4-20-15(23-9-5-21-22-6-9)24-14(8)19-7-10-11(16)2-3-12(17)13(10)18/h2-6H,7H2,1H3,(H,21,22)(H2,19,20,23,24)
InChIKeyRCJKSZOLQUYSDZ-UHFFFAOYSA-N
MW334.31 g/mol
LogP3.28
Rot. Bonds5

About 5-methyl-2-N-(1H-pyrazol-4-yl)-4-N-[(2,3,6-trifluorophenyl)methyl]pyrimidine-2,4-diamine

5-methyl-2-N-(1H-pyrazol-4-yl)-4-N-[(2,3,6-trifluorophenyl)methyl]pyrimidine-2,4-diamine (PubChem CID 141388759) has the molecular formula C15H13F3N6 and a molecular weight of 334.31 g/mol. Its IUPAC name is 5-methyl-2-N-(1H-pyrazol-4-yl)-4-N-[(2,3,6-trifluorophenyl)methyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-methyl-2-N-(1H-pyrazol-4-yl)-4-N-[(2,3,6-trifluorophenyl)methyl]pyrimidine-2,4-diamine
PubChem CID141388759
Molecular FormulaC15H13F3N6
Molecular Weight334.31 g/mol
Exact Mass334.12
IUPAC Name5-methyl-2-N-(1H-pyrazol-4-yl)-4-N-[(2,3,6-trifluorophenyl)methyl]pyrimidine-2,4-diamine
SMILESCc1cnc(Nc2cn[nH]c2)nc1NCc1c(F)ccc(F)c1F
InChIInChI=1S/C15H13F3N6/c1-8-4-20-15(23-9-5-21-22-6-9)24-14(8)19-7-10-11(16)2-3-12(17)13(10)18/h2-6H,7H2,1H3,(H,21,22)(H2,19,20,23,24)
InChIKeyRCJKSZOLQUYSDZ-UHFFFAOYSA-N
XLogP3.28
TPSA78.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.31
LogP ≤ 53.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N,N-dimethyl-2-[4-[[5-methyl-4-[(2,3,6-trifluorophenyl)methylamino]pyrimidin-2-yl]amino]pyrazol-1-yl]acetamide
CID 90023059
5-chloro-2-N-(1H-pyrazol-4-yl)-4-N-[(2,4,6-trifluorophenyl)methyl]pyrimidine-2,4-diamine
CID 90023730
2-fluoro-4-[5-methyl-2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]phenol
CID 141335854
4-N-[(3,6-dichloro-2-fluorophenyl)methyl]-2-N-(1H-pyrazol-4-yl)pyrimidine-2,4-diamine
CID 141388777
4-N-[(4-fluorophenyl)methyl]-2-N,5-dimethylpyrimidine-2,4-diamine
CID 80777231
2-[(1-ethylpyrazol-4-yl)amino]-4-[(2,3,6-trifluorophenyl)methylamino]pyrimidine-5-carboxamide
CID 165112300
4-(3-fluoro-4-propan-2-yloxyphenyl)-5-methyl-N-(1H-pyrazol-4-yl)pyrimidin-2-amine
CID 141335906
5-chloro-4-N-[(3-methoxyphenyl)methyl]-2-N-(1H-pyrazol-4-yl)pyrimidine-2,4-diamine
CID 141388735
5-methyl-2-N-(1-methylpyrazol-4-yl)-4-N-[(2,3,5-trifluorophenyl)methyl]pyrimidine-2,4-diamine
CID 72706416
5-chloro-2-N-[1-[2-(cyclopropylamino)ethyl]pyrazol-4-yl]-4-N-[(2,3,6-trifluorophenyl)methyl]pyrimidine-2,4-diamine
CID 123379677
2-[4-[[5-chloro-4-[(2,6-difluoro-3-methoxyphenyl)methylamino]pyrimidin-2-yl]amino]pyrazol-1-yl]ethanol
CID 72706290
4-N-[(2,4-difluorophenyl)methyl]-2-N,5-dimethylpyrimidine-2,4-diamine
CID 80821596

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-N-(1H-pyrazol-4-yl)-4-N-[(2,3,6-trifluorophenyl)methyl]pyrimidine-2,4-diamine?
The IUPAC name of 5-methyl-2-N-(1H-pyrazol-4-yl)-4-N-[(2,3,6-trifluorophenyl)methyl]pyrimidine-2,4-diamine (CID 141388759) is 5-methyl-2-N-(1H-pyrazol-4-yl)-4-N-[(2,3,6-trifluorophenyl)methyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 5-methyl-2-N-(1H-pyrazol-4-yl)-4-N-[(2,3,6-trifluorophenyl)methyl]pyrimidine-2,4-diamine?
The canonical SMILES for 5-methyl-2-N-(1H-pyrazol-4-yl)-4-N-[(2,3,6-trifluorophenyl)methyl]pyrimidine-2,4-diamine is Cc1cnc(Nc2cn[nH]c2)nc1NCc1c(F)ccc(F)c1F.
What is the InChIKey of 5-methyl-2-N-(1H-pyrazol-4-yl)-4-N-[(2,3,6-trifluorophenyl)methyl]pyrimidine-2,4-diamine?
The InChIKey is RCJKSZOLQUYSDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F3N6/c1-8-4-20-15(23-9-5-21-22-6-9)24-14(8)19-7-10-11(16)2-3-12(17)13(10)18/h2-6H,7H2,1H3,(H,21,22)(H2,19,20,23,24).
What are the key properties of 5-methyl-2-N-(1H-pyrazol-4-yl)-4-N-[(2,3,6-trifluorophenyl)methyl]pyrimidine-2,4-diamine?
5-methyl-2-N-(1H-pyrazol-4-yl)-4-N-[(2,3,6-trifluorophenyl)methyl]pyrimidine-2,4-diamine has a molecular weight of 334.31 g/mol, XLogP of 3.28, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-N-(1H-pyrazol-4-yl)-4-N-[(2,3,6-trifluorophenyl)methyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 141388759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).