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

C14H17BrN4O — CID 107581915

IUPAC4-N-(3-bromo-5-methylphenyl)-6-propan-2-yloxypyrimidine-4,5-diamine
SMILESCc1cc(Br)cc(Nc2ncnc(OC(C)C)c2N)c1
InChIInChI=1S/C14H17BrN4O/c1-8(2)20-14-12(16)13(17-7-18-14)19-11-5-9(3)4-10(15)6-11/h4-8H,16H2,1-3H3,(H,17,18,19)
InChIKeyXENMNTAHTBMKLH-UHFFFAOYSA-N
MW337.22 g/mol
LogP3.66
Rot. Bonds4

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

4-N-(3-bromo-5-methylphenyl)-6-propan-2-yloxypyrimidine-4,5-diamine (PubChem CID 107581915) has the molecular formula C14H17BrN4O and a molecular weight of 337.22 g/mol. Its IUPAC name is 4-N-(3-bromo-5-methylphenyl)-6-propan-2-yloxypyrimidine-4,5-diamine.

Molecular Properties

Compound Name4-N-(3-bromo-5-methylphenyl)-6-propan-2-yloxypyrimidine-4,5-diamine
PubChem CID107581915
Molecular FormulaC14H17BrN4O
Molecular Weight337.22 g/mol
Exact Mass336.06
IUPAC Name4-N-(3-bromo-5-methylphenyl)-6-propan-2-yloxypyrimidine-4,5-diamine
SMILESCc1cc(Br)cc(Nc2ncnc(OC(C)C)c2N)c1
InChIInChI=1S/C14H17BrN4O/c1-8(2)20-14-12(16)13(17-7-18-14)19-11-5-9(3)4-10(15)6-11/h4-8H,16H2,1-3H3,(H,17,18,19)
InChIKeyXENMNTAHTBMKLH-UHFFFAOYSA-N
XLogP3.66
TPSA73.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.22
LogP ≤ 53.66
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-methylphenyl)-6-propan-2-yloxypyrimidine-4,5-diamine?
The IUPAC name of 4-N-(3-bromo-5-methylphenyl)-6-propan-2-yloxypyrimidine-4,5-diamine (CID 107581915) is 4-N-(3-bromo-5-methylphenyl)-6-propan-2-yloxypyrimidine-4,5-diamine.
What is the SMILES notation for 4-N-(3-bromo-5-methylphenyl)-6-propan-2-yloxypyrimidine-4,5-diamine?
The canonical SMILES for 4-N-(3-bromo-5-methylphenyl)-6-propan-2-yloxypyrimidine-4,5-diamine is Cc1cc(Br)cc(Nc2ncnc(OC(C)C)c2N)c1.
What is the InChIKey of 4-N-(3-bromo-5-methylphenyl)-6-propan-2-yloxypyrimidine-4,5-diamine?
The InChIKey is XENMNTAHTBMKLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN4O/c1-8(2)20-14-12(16)13(17-7-18-14)19-11-5-9(3)4-10(15)6-11/h4-8H,16H2,1-3H3,(H,17,18,19).
What are the key properties of 4-N-(3-bromo-5-methylphenyl)-6-propan-2-yloxypyrimidine-4,5-diamine?
4-N-(3-bromo-5-methylphenyl)-6-propan-2-yloxypyrimidine-4,5-diamine has a molecular weight of 337.22 g/mol, XLogP of 3.66, 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-methylphenyl)-6-propan-2-yloxypyrimidine-4,5-diamine is sourced from PubChem (CID 107581915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).