4-N-(3-bromo-5-methylphenyl)-5-ethyl-6-N-propylpyrimidine-4,6-diamine

C16H21BrN4 — CID 107580901

IUPAC4-N-(3-bromo-5-methylphenyl)-5-ethyl-6-N-propylpyrimidine-4,6-diamine
SMILESCCCNc1ncnc(Nc2cc(C)cc(Br)c2)c1CC
InChIInChI=1S/C16H21BrN4/c1-4-6-18-15-14(5-2)16(20-10-19-15)21-13-8-11(3)7-12(17)9-13/h7-10H,4-6H2,1-3H3,(H2,18,19,20,21)
InChIKeyNKDOYOGVDFFZGA-UHFFFAOYSA-N
MW349.28 g/mol
LogP4.68
Rot. Bonds6

About 4-N-(3-bromo-5-methylphenyl)-5-ethyl-6-N-propylpyrimidine-4,6-diamine

4-N-(3-bromo-5-methylphenyl)-5-ethyl-6-N-propylpyrimidine-4,6-diamine (PubChem CID 107580901) has the molecular formula C16H21BrN4 and a molecular weight of 349.28 g/mol. Its IUPAC name is 4-N-(3-bromo-5-methylphenyl)-5-ethyl-6-N-propylpyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-(3-bromo-5-methylphenyl)-5-ethyl-6-N-propylpyrimidine-4,6-diamine
PubChem CID107580901
Molecular FormulaC16H21BrN4
Molecular Weight349.28 g/mol
Exact Mass348.09
IUPAC Name4-N-(3-bromo-5-methylphenyl)-5-ethyl-6-N-propylpyrimidine-4,6-diamine
SMILESCCCNc1ncnc(Nc2cc(C)cc(Br)c2)c1CC
InChIInChI=1S/C16H21BrN4/c1-4-6-18-15-14(5-2)16(20-10-19-15)21-13-8-11(3)7-12(17)9-13/h7-10H,4-6H2,1-3H3,(H2,18,19,20,21)
InChIKeyNKDOYOGVDFFZGA-UHFFFAOYSA-N
XLogP4.68
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.28
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-N-(3-bromo-5-methylphenyl)-5-ethyl-6-N-propylpyrimidine-4,6-diamine?
The IUPAC name of 4-N-(3-bromo-5-methylphenyl)-5-ethyl-6-N-propylpyrimidine-4,6-diamine (CID 107580901) is 4-N-(3-bromo-5-methylphenyl)-5-ethyl-6-N-propylpyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-(3-bromo-5-methylphenyl)-5-ethyl-6-N-propylpyrimidine-4,6-diamine?
The canonical SMILES for 4-N-(3-bromo-5-methylphenyl)-5-ethyl-6-N-propylpyrimidine-4,6-diamine is CCCNc1ncnc(Nc2cc(C)cc(Br)c2)c1CC.
What is the InChIKey of 4-N-(3-bromo-5-methylphenyl)-5-ethyl-6-N-propylpyrimidine-4,6-diamine?
The InChIKey is NKDOYOGVDFFZGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrN4/c1-4-6-18-15-14(5-2)16(20-10-19-15)21-13-8-11(3)7-12(17)9-13/h7-10H,4-6H2,1-3H3,(H2,18,19,20,21).
What are the key properties of 4-N-(3-bromo-5-methylphenyl)-5-ethyl-6-N-propylpyrimidine-4,6-diamine?
4-N-(3-bromo-5-methylphenyl)-5-ethyl-6-N-propylpyrimidine-4,6-diamine has a molecular weight of 349.28 g/mol, XLogP of 4.68, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(3-bromo-5-methylphenyl)-5-ethyl-6-N-propylpyrimidine-4,6-diamine is sourced from PubChem (CID 107580901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).