4-N-(3,5-dichloro-4-fluorophenyl)-2-propan-2-ylpyrimidine-4,6-diamine

C13H13Cl2FN4 — CID 107580802

IUPAC4-N-(3,5-dichloro-4-fluorophenyl)-2-propan-2-ylpyrimidine-4,6-diamine
SMILESCC(C)c1nc(N)cc(Nc2cc(Cl)c(F)c(Cl)c2)n1
InChIInChI=1S/C13H13Cl2FN4/c1-6(2)13-19-10(17)5-11(20-13)18-7-3-8(14)12(16)9(15)4-7/h3-6H,1-2H3,(H3,17,18,19,20)
InChIKeyXVXTTYYMWRFXSH-UHFFFAOYSA-N
MW315.18 g/mol
LogP4.37
Rot. Bonds3

About 4-N-(3,5-dichloro-4-fluorophenyl)-2-propan-2-ylpyrimidine-4,6-diamine

4-N-(3,5-dichloro-4-fluorophenyl)-2-propan-2-ylpyrimidine-4,6-diamine (PubChem CID 107580802) has the molecular formula C13H13Cl2FN4 and a molecular weight of 315.18 g/mol. Its IUPAC name is 4-N-(3,5-dichloro-4-fluorophenyl)-2-propan-2-ylpyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-(3,5-dichloro-4-fluorophenyl)-2-propan-2-ylpyrimidine-4,6-diamine
PubChem CID107580802
Molecular FormulaC13H13Cl2FN4
Molecular Weight315.18 g/mol
Exact Mass314.05
IUPAC Name4-N-(3,5-dichloro-4-fluorophenyl)-2-propan-2-ylpyrimidine-4,6-diamine
SMILESCC(C)c1nc(N)cc(Nc2cc(Cl)c(F)c(Cl)c2)n1
InChIInChI=1S/C13H13Cl2FN4/c1-6(2)13-19-10(17)5-11(20-13)18-7-3-8(14)12(16)9(15)4-7/h3-6H,1-2H3,(H3,17,18,19,20)
InChIKeyXVXTTYYMWRFXSH-UHFFFAOYSA-N
XLogP4.37
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.18
LogP ≤ 54.37
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

4-N-(3-chloro-4-methylphenyl)-2-propan-2-ylpyrimidine-4,6-diamine
CID 80956194
4-N-naphthalen-2-yl-2-propan-2-ylpyrimidine-4,6-diamine
CID 80967290
4-N-(3-methylbutan-2-yl)-2-propan-2-ylpyrimidine-4,6-diamine
CID 80955801
4-N-(5-bromo-2,4-difluorophenyl)-2-propan-2-ylpyrimidine-4,6-diamine
CID 102855477
4-N-(4-bromo-2-fluorophenyl)-2-propan-2-ylpyrimidine-4,6-diamine
CID 80955693
4-N-(4-chloro-2-iodophenyl)-2-propan-2-ylpyrimidine-4,6-diamine
CID 107639116
4-N-(3-chloro-5-fluorophenyl)-6-N-methyl-2-propan-2-ylpyrimidine-4,6-diamine
CID 107371100
4-N-(2,2-dimethylcyclohexyl)-2-propan-2-ylpyrimidine-4,6-diamine
CID 80960088
6-chloro-N-(4-fluoro-3-methylphenyl)-2-propan-2-ylpyrimidin-4-amine
CID 80951424
6-bromo-N-(3,5-dichloro-4-fluorophenyl)-2-propylpyrimidin-4-amine
CID 107576901
N-(2,6-dichlorophenyl)-6-hydrazinyl-2-propan-2-ylpyrimidin-4-amine
CID 80969189
2-[(6-amino-2-propan-2-ylpyrimidin-4-yl)amino]ethanol
CID 80955755

Frequently Asked Questions

What is the IUPAC name of 4-N-(3,5-dichloro-4-fluorophenyl)-2-propan-2-ylpyrimidine-4,6-diamine?
The IUPAC name of 4-N-(3,5-dichloro-4-fluorophenyl)-2-propan-2-ylpyrimidine-4,6-diamine (CID 107580802) is 4-N-(3,5-dichloro-4-fluorophenyl)-2-propan-2-ylpyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-(3,5-dichloro-4-fluorophenyl)-2-propan-2-ylpyrimidine-4,6-diamine?
The canonical SMILES for 4-N-(3,5-dichloro-4-fluorophenyl)-2-propan-2-ylpyrimidine-4,6-diamine is CC(C)c1nc(N)cc(Nc2cc(Cl)c(F)c(Cl)c2)n1.
What is the InChIKey of 4-N-(3,5-dichloro-4-fluorophenyl)-2-propan-2-ylpyrimidine-4,6-diamine?
The InChIKey is XVXTTYYMWRFXSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13Cl2FN4/c1-6(2)13-19-10(17)5-11(20-13)18-7-3-8(14)12(16)9(15)4-7/h3-6H,1-2H3,(H3,17,18,19,20).
What are the key properties of 4-N-(3,5-dichloro-4-fluorophenyl)-2-propan-2-ylpyrimidine-4,6-diamine?
4-N-(3,5-dichloro-4-fluorophenyl)-2-propan-2-ylpyrimidine-4,6-diamine has a molecular weight of 315.18 g/mol, XLogP of 4.37, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(3,5-dichloro-4-fluorophenyl)-2-propan-2-ylpyrimidine-4,6-diamine is sourced from PubChem (CID 107580802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).