5-bromo-2-N-[4-(oxiran-2-ylmethoxy)phenyl]-4-N-phenylpyrimidine-2,4-diamine

C19H17BrN4O2 — CID 18186486

IUPAC5-bromo-2-N-[4-(oxiran-2-ylmethoxy)phenyl]-4-N-phenylpyrimidine-2,4-diamine
SMILESBrc1cnc(Nc2ccc(OCC3CO3)cc2)nc1Nc1ccccc1
InChIInChI=1S/C19H17BrN4O2/c20-17-10-21-19(24-18(17)22-13-4-2-1-3-5-13)23-14-6-8-15(9-7-14)25-11-16-12-26-16/h1-10,16H,11-12H2,(H2,21,22,23,24)
InChIKeyLWLBWEZNBKCBRL-UHFFFAOYSA-N
MW413.28 g/mol
LogP4.50
Rot. Bonds7

About 5-bromo-2-N-[4-(oxiran-2-ylmethoxy)phenyl]-4-N-phenylpyrimidine-2,4-diamine

5-bromo-2-N-[4-(oxiran-2-ylmethoxy)phenyl]-4-N-phenylpyrimidine-2,4-diamine (PubChem CID 18186486) has the molecular formula C19H17BrN4O2 and a molecular weight of 413.28 g/mol. Its IUPAC name is 5-bromo-2-N-[4-(oxiran-2-ylmethoxy)phenyl]-4-N-phenylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-bromo-2-N-[4-(oxiran-2-ylmethoxy)phenyl]-4-N-phenylpyrimidine-2,4-diamine
PubChem CID18186486
Molecular FormulaC19H17BrN4O2
Molecular Weight413.28 g/mol
Exact Mass412.05
IUPAC Name5-bromo-2-N-[4-(oxiran-2-ylmethoxy)phenyl]-4-N-phenylpyrimidine-2,4-diamine
SMILESBrc1cnc(Nc2ccc(OCC3CO3)cc2)nc1Nc1ccccc1
InChIInChI=1S/C19H17BrN4O2/c20-17-10-21-19(24-18(17)22-13-4-2-1-3-5-13)23-14-6-8-15(9-7-14)25-11-16-12-26-16/h1-10,16H,11-12H2,(H2,21,22,23,24)
InChIKeyLWLBWEZNBKCBRL-UHFFFAOYSA-N
XLogP4.50
TPSA71.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.28
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-N-[4-(oxiran-2-ylmethoxy)phenyl]-4-N-phenylpyrimidine-2,4-diamine?
The IUPAC name of 5-bromo-2-N-[4-(oxiran-2-ylmethoxy)phenyl]-4-N-phenylpyrimidine-2,4-diamine (CID 18186486) is 5-bromo-2-N-[4-(oxiran-2-ylmethoxy)phenyl]-4-N-phenylpyrimidine-2,4-diamine.
What is the SMILES notation for 5-bromo-2-N-[4-(oxiran-2-ylmethoxy)phenyl]-4-N-phenylpyrimidine-2,4-diamine?
The canonical SMILES for 5-bromo-2-N-[4-(oxiran-2-ylmethoxy)phenyl]-4-N-phenylpyrimidine-2,4-diamine is Brc1cnc(Nc2ccc(OCC3CO3)cc2)nc1Nc1ccccc1.
What is the InChIKey of 5-bromo-2-N-[4-(oxiran-2-ylmethoxy)phenyl]-4-N-phenylpyrimidine-2,4-diamine?
The InChIKey is LWLBWEZNBKCBRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrN4O2/c20-17-10-21-19(24-18(17)22-13-4-2-1-3-5-13)23-14-6-8-15(9-7-14)25-11-16-12-26-16/h1-10,16H,11-12H2,(H2,21,22,23,24).
What are the key properties of 5-bromo-2-N-[4-(oxiran-2-ylmethoxy)phenyl]-4-N-phenylpyrimidine-2,4-diamine?
5-bromo-2-N-[4-(oxiran-2-ylmethoxy)phenyl]-4-N-phenylpyrimidine-2,4-diamine has a molecular weight of 413.28 g/mol, XLogP of 4.50, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-N-[4-(oxiran-2-ylmethoxy)phenyl]-4-N-phenylpyrimidine-2,4-diamine is sourced from PubChem (CID 18186486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).