5-bromo-2-chloro-4-N-(3,4-difluorophenyl)-6-N-methyl-4-N-(2-methylprop-2-enyl)pyrimidine-4,6-diamine

C15H14BrClF2N4 — CID 134185226

IUPAC5-bromo-2-chloro-4-N-(3,4-difluorophenyl)-6-N-methyl-4-N-(2-methylprop-2-enyl)pyrimidine-4,6-diamine
SMILESC=C(C)CN(c1ccc(F)c(F)c1)c1nc(Cl)nc(NC)c1Br
InChIInChI=1S/C15H14BrClF2N4/c1-8(2)7-23(9-4-5-10(18)11(19)6-9)14-12(16)13(20-3)21-15(17)22-14/h4-6H,1,7H2,2-3H3,(H,20,21,22)
InChIKeyUSRPHGDQVWQTSE-UHFFFAOYSA-N
MW403.66 g/mol
LogP4.93
Rot. Bonds5

About 5-bromo-2-chloro-4-N-(3,4-difluorophenyl)-6-N-methyl-4-N-(2-methylprop-2-enyl)pyrimidine-4,6-diamine

5-bromo-2-chloro-4-N-(3,4-difluorophenyl)-6-N-methyl-4-N-(2-methylprop-2-enyl)pyrimidine-4,6-diamine (PubChem CID 134185226) has the molecular formula C15H14BrClF2N4 and a molecular weight of 403.66 g/mol. Its IUPAC name is 5-bromo-2-chloro-4-N-(3,4-difluorophenyl)-6-N-methyl-4-N-(2-methylprop-2-enyl)pyrimidine-4,6-diamine.

Molecular Properties

Compound Name5-bromo-2-chloro-4-N-(3,4-difluorophenyl)-6-N-methyl-4-N-(2-methylprop-2-enyl)pyrimidine-4,6-diamine
PubChem CID134185226
Molecular FormulaC15H14BrClF2N4
Molecular Weight403.66 g/mol
Exact Mass402.01
IUPAC Name5-bromo-2-chloro-4-N-(3,4-difluorophenyl)-6-N-methyl-4-N-(2-methylprop-2-enyl)pyrimidine-4,6-diamine
SMILESC=C(C)CN(c1ccc(F)c(F)c1)c1nc(Cl)nc(NC)c1Br
InChIInChI=1S/C15H14BrClF2N4/c1-8(2)7-23(9-4-5-10(18)11(19)6-9)14-12(16)13(20-3)21-15(17)22-14/h4-6H,1,7H2,2-3H3,(H,20,21,22)
InChIKeyUSRPHGDQVWQTSE-UHFFFAOYSA-N
XLogP4.93
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.66
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-chloro-4-N-(3,4-difluorophenyl)-6-N-methyl-4-N-(2-methylprop-2-enyl)pyrimidine-4,6-diamine?
The IUPAC name of 5-bromo-2-chloro-4-N-(3,4-difluorophenyl)-6-N-methyl-4-N-(2-methylprop-2-enyl)pyrimidine-4,6-diamine (CID 134185226) is 5-bromo-2-chloro-4-N-(3,4-difluorophenyl)-6-N-methyl-4-N-(2-methylprop-2-enyl)pyrimidine-4,6-diamine.
What is the SMILES notation for 5-bromo-2-chloro-4-N-(3,4-difluorophenyl)-6-N-methyl-4-N-(2-methylprop-2-enyl)pyrimidine-4,6-diamine?
The canonical SMILES for 5-bromo-2-chloro-4-N-(3,4-difluorophenyl)-6-N-methyl-4-N-(2-methylprop-2-enyl)pyrimidine-4,6-diamine is C=C(C)CN(c1ccc(F)c(F)c1)c1nc(Cl)nc(NC)c1Br.
What is the InChIKey of 5-bromo-2-chloro-4-N-(3,4-difluorophenyl)-6-N-methyl-4-N-(2-methylprop-2-enyl)pyrimidine-4,6-diamine?
The InChIKey is USRPHGDQVWQTSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrClF2N4/c1-8(2)7-23(9-4-5-10(18)11(19)6-9)14-12(16)13(20-3)21-15(17)22-14/h4-6H,1,7H2,2-3H3,(H,20,21,22).
What are the key properties of 5-bromo-2-chloro-4-N-(3,4-difluorophenyl)-6-N-methyl-4-N-(2-methylprop-2-enyl)pyrimidine-4,6-diamine?
5-bromo-2-chloro-4-N-(3,4-difluorophenyl)-6-N-methyl-4-N-(2-methylprop-2-enyl)pyrimidine-4,6-diamine has a molecular weight of 403.66 g/mol, XLogP of 4.93, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-chloro-4-N-(3,4-difluorophenyl)-6-N-methyl-4-N-(2-methylprop-2-enyl)pyrimidine-4,6-diamine is sourced from PubChem (CID 134185226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).