4-N-[(3-methylphenyl)methyl]-2-N-(2,3,4-trifluorophenyl)pyrimidine-2,4-diamine

C18H15F3N4 — CID 112890121

IUPAC4-N-[(3-methylphenyl)methyl]-2-N-(2,3,4-trifluorophenyl)pyrimidine-2,4-diamine
SMILESCc1cccc(CNc2ccnc(Nc3ccc(F)c(F)c3F)n2)c1
InChIInChI=1S/C18H15F3N4/c1-11-3-2-4-12(9-11)10-23-15-7-8-22-18(25-15)24-14-6-5-13(19)16(20)17(14)21/h2-9H,10H2,1H3,(H2,22,23,24,25)
InChIKeyLAOURUGPPSILIR-UHFFFAOYSA-N
MW344.34 g/mol
LogP4.56
Rot. Bonds5

About 4-N-[(3-methylphenyl)methyl]-2-N-(2,3,4-trifluorophenyl)pyrimidine-2,4-diamine

4-N-[(3-methylphenyl)methyl]-2-N-(2,3,4-trifluorophenyl)pyrimidine-2,4-diamine (PubChem CID 112890121) has the molecular formula C18H15F3N4 and a molecular weight of 344.34 g/mol. Its IUPAC name is 4-N-[(3-methylphenyl)methyl]-2-N-(2,3,4-trifluorophenyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-[(3-methylphenyl)methyl]-2-N-(2,3,4-trifluorophenyl)pyrimidine-2,4-diamine
PubChem CID112890121
Molecular FormulaC18H15F3N4
Molecular Weight344.34 g/mol
Exact Mass344.12
IUPAC Name4-N-[(3-methylphenyl)methyl]-2-N-(2,3,4-trifluorophenyl)pyrimidine-2,4-diamine
SMILESCc1cccc(CNc2ccnc(Nc3ccc(F)c(F)c3F)n2)c1
InChIInChI=1S/C18H15F3N4/c1-11-3-2-4-12(9-11)10-23-15-7-8-22-18(25-15)24-14-6-5-13(19)16(20)17(14)21/h2-9H,10H2,1H3,(H2,22,23,24,25)
InChIKeyLAOURUGPPSILIR-UHFFFAOYSA-N
XLogP4.56
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.34
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

6-N-[(3-methylphenyl)methyl]-4-N-(2,3,4-trifluorophenyl)pyrimidine-4,6-diamine
CID 112859143
2-N-(4-methylphenyl)-4-N-[(3-methylphenyl)methyl]pyrimidine-2,4-diamine
CID 112890029
4-N-[(3-methylphenyl)methyl]-2-N-(pyridin-3-ylmethyl)pyrimidine-2,4-diamine
CID 112889977
4-[[4-[(3-methylphenyl)methylamino]pyrimidin-2-yl]amino]benzonitrile
CID 112890119
4-N-[(3-methylphenyl)methyl]-2-N-prop-2-enylpyrimidine-2,4-diamine
CID 112882676
6-methyl-4-N-[(4-methylphenyl)methyl]-2-N-(2,3,4-trifluorophenyl)pyrimidine-2,4-diamine
CID 112916470
2-N-[2-(3-chlorophenyl)ethyl]-4-N-[(3-methylphenyl)methyl]pyrimidine-2,4-diamine
CID 112890023
2-N-(4-chloro-2-methylphenyl)-4-N-(2,3,4-trifluorophenyl)pyrimidine-2,4-diamine
CID 112904048
4-N-[2-(3-chlorophenyl)ethyl]-2-N-[(3-methylphenyl)methyl]pyrimidine-2,4-diamine
CID 112890184
4-N-benzyl-2-N-(2-methoxy-5-methylphenyl)pyrimidine-2,4-diamine
CID 112889503
2-N-(2-bromo-4-methylphenyl)-4-N-(pyridin-4-ylmethyl)pyrimidine-2,4-diamine
CID 112893787
4-N-[(3-methylphenyl)methyl]-2-N-(2-morpholin-4-ylethyl)pyrimidine-2,4-diamine
CID 112887443

Frequently Asked Questions

What is the IUPAC name of 4-N-[(3-methylphenyl)methyl]-2-N-(2,3,4-trifluorophenyl)pyrimidine-2,4-diamine?
The IUPAC name of 4-N-[(3-methylphenyl)methyl]-2-N-(2,3,4-trifluorophenyl)pyrimidine-2,4-diamine (CID 112890121) is 4-N-[(3-methylphenyl)methyl]-2-N-(2,3,4-trifluorophenyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-[(3-methylphenyl)methyl]-2-N-(2,3,4-trifluorophenyl)pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-[(3-methylphenyl)methyl]-2-N-(2,3,4-trifluorophenyl)pyrimidine-2,4-diamine is Cc1cccc(CNc2ccnc(Nc3ccc(F)c(F)c3F)n2)c1.
What is the InChIKey of 4-N-[(3-methylphenyl)methyl]-2-N-(2,3,4-trifluorophenyl)pyrimidine-2,4-diamine?
The InChIKey is LAOURUGPPSILIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F3N4/c1-11-3-2-4-12(9-11)10-23-15-7-8-22-18(25-15)24-14-6-5-13(19)16(20)17(14)21/h2-9H,10H2,1H3,(H2,22,23,24,25).
What are the key properties of 4-N-[(3-methylphenyl)methyl]-2-N-(2,3,4-trifluorophenyl)pyrimidine-2,4-diamine?
4-N-[(3-methylphenyl)methyl]-2-N-(2,3,4-trifluorophenyl)pyrimidine-2,4-diamine has a molecular weight of 344.34 g/mol, XLogP of 4.56, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(3-methylphenyl)methyl]-2-N-(2,3,4-trifluorophenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 112890121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).