4-N-(3-bromo-5-methylphenyl)-5-propan-2-ylpyrimidine-4,6-diamine

C14H17BrN4 — CID 107580991

IUPAC4-N-(3-bromo-5-methylphenyl)-5-propan-2-ylpyrimidine-4,6-diamine
SMILESCc1cc(Br)cc(Nc2ncnc(N)c2C(C)C)c1
InChIInChI=1S/C14H17BrN4/c1-8(2)12-13(16)17-7-18-14(12)19-11-5-9(3)4-10(15)6-11/h4-8H,1-3H3,(H3,16,17,18,19)
InChIKeyJVIRLBVPBADFIH-UHFFFAOYSA-N
MW321.22 g/mol
LogP4.00
Rot. Bonds3

About 4-N-(3-bromo-5-methylphenyl)-5-propan-2-ylpyrimidine-4,6-diamine

4-N-(3-bromo-5-methylphenyl)-5-propan-2-ylpyrimidine-4,6-diamine (PubChem CID 107580991) has the molecular formula C14H17BrN4 and a molecular weight of 321.22 g/mol. Its IUPAC name is 4-N-(3-bromo-5-methylphenyl)-5-propan-2-ylpyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-(3-bromo-5-methylphenyl)-5-propan-2-ylpyrimidine-4,6-diamine
PubChem CID107580991
Molecular FormulaC14H17BrN4
Molecular Weight321.22 g/mol
Exact Mass320.06
IUPAC Name4-N-(3-bromo-5-methylphenyl)-5-propan-2-ylpyrimidine-4,6-diamine
SMILESCc1cc(Br)cc(Nc2ncnc(N)c2C(C)C)c1
InChIInChI=1S/C14H17BrN4/c1-8(2)12-13(16)17-7-18-14(12)19-11-5-9(3)4-10(15)6-11/h4-8H,1-3H3,(H3,16,17,18,19)
InChIKeyJVIRLBVPBADFIH-UHFFFAOYSA-N
XLogP4.00
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.22
LogP ≤ 54.00
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-propan-2-ylpyrimidine-4,6-diamine?
The IUPAC name of 4-N-(3-bromo-5-methylphenyl)-5-propan-2-ylpyrimidine-4,6-diamine (CID 107580991) is 4-N-(3-bromo-5-methylphenyl)-5-propan-2-ylpyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-(3-bromo-5-methylphenyl)-5-propan-2-ylpyrimidine-4,6-diamine?
The canonical SMILES for 4-N-(3-bromo-5-methylphenyl)-5-propan-2-ylpyrimidine-4,6-diamine is Cc1cc(Br)cc(Nc2ncnc(N)c2C(C)C)c1.
What is the InChIKey of 4-N-(3-bromo-5-methylphenyl)-5-propan-2-ylpyrimidine-4,6-diamine?
The InChIKey is JVIRLBVPBADFIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN4/c1-8(2)12-13(16)17-7-18-14(12)19-11-5-9(3)4-10(15)6-11/h4-8H,1-3H3,(H3,16,17,18,19).
What are the key properties of 4-N-(3-bromo-5-methylphenyl)-5-propan-2-ylpyrimidine-4,6-diamine?
4-N-(3-bromo-5-methylphenyl)-5-propan-2-ylpyrimidine-4,6-diamine has a molecular weight of 321.22 g/mol, XLogP of 4.00, 3 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-propan-2-ylpyrimidine-4,6-diamine is sourced from PubChem (CID 107580991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).