6-N-methyl-5-propan-2-yl-4-N-(3,4,5-trifluorophenyl)pyrimidine-4,6-diamine

C14H15F3N4 — CID 80803145

IUPAC6-N-methyl-5-propan-2-yl-4-N-(3,4,5-trifluorophenyl)pyrimidine-4,6-diamine
SMILESCNc1ncnc(Nc2cc(F)c(F)c(F)c2)c1C(C)C
InChIInChI=1S/C14H15F3N4/c1-7(2)11-13(18-3)19-6-20-14(11)21-8-4-9(15)12(17)10(16)5-8/h4-7H,1-3H3,(H2,18,19,20,21)
InChIKeyHHZREJBXJRDXKU-UHFFFAOYSA-N
MW296.30 g/mol
LogP3.80
Rot. Bonds4

About 6-N-methyl-5-propan-2-yl-4-N-(3,4,5-trifluorophenyl)pyrimidine-4,6-diamine

6-N-methyl-5-propan-2-yl-4-N-(3,4,5-trifluorophenyl)pyrimidine-4,6-diamine (PubChem CID 80803145) has the molecular formula C14H15F3N4 and a molecular weight of 296.30 g/mol. Its IUPAC name is 6-N-methyl-5-propan-2-yl-4-N-(3,4,5-trifluorophenyl)pyrimidine-4,6-diamine.

Molecular Properties

Compound Name6-N-methyl-5-propan-2-yl-4-N-(3,4,5-trifluorophenyl)pyrimidine-4,6-diamine
PubChem CID80803145
Molecular FormulaC14H15F3N4
Molecular Weight296.30 g/mol
Exact Mass296.12
IUPAC Name6-N-methyl-5-propan-2-yl-4-N-(3,4,5-trifluorophenyl)pyrimidine-4,6-diamine
SMILESCNc1ncnc(Nc2cc(F)c(F)c(F)c2)c1C(C)C
InChIInChI=1S/C14H15F3N4/c1-7(2)11-13(18-3)19-6-20-14(11)21-8-4-9(15)12(17)10(16)5-8/h4-7H,1-3H3,(H2,18,19,20,21)
InChIKeyHHZREJBXJRDXKU-UHFFFAOYSA-N
XLogP3.80
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.30
LogP ≤ 53.80
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-chloro-5-propan-2-yl-N-(3,4,5-trifluorophenyl)pyrimidin-4-amine
CID 63730185
4-N-(4-fluoro-3-methylphenyl)-6-N-methyl-5-propan-2-ylpyrimidine-4,6-diamine
CID 80824944
4-N-(3-chloro-4-fluorophenyl)-6-N-methyl-5-propan-2-ylpyrimidine-4,6-diamine
CID 80754783
4-N-(3-bromo-5-methylphenyl)-6-N-methyl-5-propan-2-ylpyrimidine-4,6-diamine
CID 107580847
4-N-(4-fluoro-2-iodophenyl)-6-N-methyl-5-propan-2-ylpyrimidine-4,6-diamine
CID 80849992
4-N-(2,4-dibromophenyl)-6-N-methyl-5-propan-2-ylpyrimidine-4,6-diamine
CID 80800982
6-N-methyl-5-propan-2-yl-4-N-(2,3,3-trimethylbutyl)pyrimidine-4,6-diamine
CID 83146884
6-N-ethyl-4-N-(4-fluorophenyl)-5-propan-2-ylpyrimidine-4,6-diamine
CID 80761235
4-N-(3,4,5-trifluorophenyl)pyrimidine-4,5-diamine
CID 79917364
3-methyl-2-[[6-(methylamino)-5-propan-2-ylpyrimidin-4-yl]amino]butan-1-ol
CID 80848028
6-N-methyl-4-N-(3-methylbutyl)-5-propan-2-ylpyrimidine-4,6-diamine
CID 80786302
4-N-(2-bromo-5-methoxyphenyl)-6-N-methyl-5-propan-2-ylpyrimidine-4,6-diamine
CID 80829815

Frequently Asked Questions

What is the IUPAC name of 6-N-methyl-5-propan-2-yl-4-N-(3,4,5-trifluorophenyl)pyrimidine-4,6-diamine?
The IUPAC name of 6-N-methyl-5-propan-2-yl-4-N-(3,4,5-trifluorophenyl)pyrimidine-4,6-diamine (CID 80803145) is 6-N-methyl-5-propan-2-yl-4-N-(3,4,5-trifluorophenyl)pyrimidine-4,6-diamine.
What is the SMILES notation for 6-N-methyl-5-propan-2-yl-4-N-(3,4,5-trifluorophenyl)pyrimidine-4,6-diamine?
The canonical SMILES for 6-N-methyl-5-propan-2-yl-4-N-(3,4,5-trifluorophenyl)pyrimidine-4,6-diamine is CNc1ncnc(Nc2cc(F)c(F)c(F)c2)c1C(C)C.
What is the InChIKey of 6-N-methyl-5-propan-2-yl-4-N-(3,4,5-trifluorophenyl)pyrimidine-4,6-diamine?
The InChIKey is HHZREJBXJRDXKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F3N4/c1-7(2)11-13(18-3)19-6-20-14(11)21-8-4-9(15)12(17)10(16)5-8/h4-7H,1-3H3,(H2,18,19,20,21).
What are the key properties of 6-N-methyl-5-propan-2-yl-4-N-(3,4,5-trifluorophenyl)pyrimidine-4,6-diamine?
6-N-methyl-5-propan-2-yl-4-N-(3,4,5-trifluorophenyl)pyrimidine-4,6-diamine has a molecular weight of 296.30 g/mol, XLogP of 3.80, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-methyl-5-propan-2-yl-4-N-(3,4,5-trifluorophenyl)pyrimidine-4,6-diamine is sourced from PubChem (CID 80803145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).