4-N-(3-bromo-5-methoxyphenyl)-5-chloro-2-N-methylpyrimidine-2,4-diamine

C12H12BrClN4O — CID 82861319

IUPAC4-N-(3-bromo-5-methoxyphenyl)-5-chloro-2-N-methylpyrimidine-2,4-diamine
SMILESCNc1ncc(Cl)c(Nc2cc(Br)cc(OC)c2)n1
InChIInChI=1S/C12H12BrClN4O/c1-15-12-16-6-10(14)11(18-12)17-8-3-7(13)4-9(5-8)19-2/h3-6H,1-2H3,(H2,15,16,17,18)
InChIKeyPFQSTGRHVNHVFE-UHFFFAOYSA-N
MW343.61 g/mol
LogP3.69
Rot. Bonds4

About 4-N-(3-bromo-5-methoxyphenyl)-5-chloro-2-N-methylpyrimidine-2,4-diamine

4-N-(3-bromo-5-methoxyphenyl)-5-chloro-2-N-methylpyrimidine-2,4-diamine (PubChem CID 82861319) has the molecular formula C12H12BrClN4O and a molecular weight of 343.61 g/mol. Its IUPAC name is 4-N-(3-bromo-5-methoxyphenyl)-5-chloro-2-N-methylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(3-bromo-5-methoxyphenyl)-5-chloro-2-N-methylpyrimidine-2,4-diamine
PubChem CID82861319
Molecular FormulaC12H12BrClN4O
Molecular Weight343.61 g/mol
Exact Mass341.99
IUPAC Name4-N-(3-bromo-5-methoxyphenyl)-5-chloro-2-N-methylpyrimidine-2,4-diamine
SMILESCNc1ncc(Cl)c(Nc2cc(Br)cc(OC)c2)n1
InChIInChI=1S/C12H12BrClN4O/c1-15-12-16-6-10(14)11(18-12)17-8-3-7(13)4-9(5-8)19-2/h3-6H,1-2H3,(H2,15,16,17,18)
InChIKeyPFQSTGRHVNHVFE-UHFFFAOYSA-N
XLogP3.69
TPSA59.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.61
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-N-(3-bromo-5-methoxyphenyl)-5-chloro-2-N-methylpyrimidine-2,4-diamine?
The IUPAC name of 4-N-(3-bromo-5-methoxyphenyl)-5-chloro-2-N-methylpyrimidine-2,4-diamine (CID 82861319) is 4-N-(3-bromo-5-methoxyphenyl)-5-chloro-2-N-methylpyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(3-bromo-5-methoxyphenyl)-5-chloro-2-N-methylpyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(3-bromo-5-methoxyphenyl)-5-chloro-2-N-methylpyrimidine-2,4-diamine is CNc1ncc(Cl)c(Nc2cc(Br)cc(OC)c2)n1.
What is the InChIKey of 4-N-(3-bromo-5-methoxyphenyl)-5-chloro-2-N-methylpyrimidine-2,4-diamine?
The InChIKey is PFQSTGRHVNHVFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrClN4O/c1-15-12-16-6-10(14)11(18-12)17-8-3-7(13)4-9(5-8)19-2/h3-6H,1-2H3,(H2,15,16,17,18).
What are the key properties of 4-N-(3-bromo-5-methoxyphenyl)-5-chloro-2-N-methylpyrimidine-2,4-diamine?
4-N-(3-bromo-5-methoxyphenyl)-5-chloro-2-N-methylpyrimidine-2,4-diamine has a molecular weight of 343.61 g/mol, XLogP of 3.69, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(3-bromo-5-methoxyphenyl)-5-chloro-2-N-methylpyrimidine-2,4-diamine is sourced from PubChem (CID 82861319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).