4-N-benzyl-2-N-(2-bromo-4-propan-2-ylphenyl)-2-N,4-N-diethyl-6-methylpyrimidine-2,4-diamine

C25H31BrN4 — CID 10647940

IUPAC4-N-benzyl-2-N-(2-bromo-4-propan-2-ylphenyl)-2-N,4-N-diethyl-6-methylpyrimidine-2,4-diamine
SMILESCCN(Cc1ccccc1)c1cc(C)nc(N(CC)c2ccc(C(C)C)cc2Br)n1
InChIInChI=1S/C25H31BrN4/c1-6-29(17-20-11-9-8-10-12-20)24-15-19(5)27-25(28-24)30(7-2)23-14-13-21(18(3)4)16-22(23)26/h8-16,18H,6-7,17H2,1-5H3
InChIKeyOIJYWIQXKZHHGT-UHFFFAOYSA-N
MW467.46 g/mol
LogP6.86
Rot. Bonds8

About 4-N-benzyl-2-N-(2-bromo-4-propan-2-ylphenyl)-2-N,4-N-diethyl-6-methylpyrimidine-2,4-diamine

4-N-benzyl-2-N-(2-bromo-4-propan-2-ylphenyl)-2-N,4-N-diethyl-6-methylpyrimidine-2,4-diamine (PubChem CID 10647940) has the molecular formula C25H31BrN4 and a molecular weight of 467.46 g/mol. Its IUPAC name is 4-N-benzyl-2-N-(2-bromo-4-propan-2-ylphenyl)-2-N,4-N-diethyl-6-methylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-benzyl-2-N-(2-bromo-4-propan-2-ylphenyl)-2-N,4-N-diethyl-6-methylpyrimidine-2,4-diamine
PubChem CID10647940
Molecular FormulaC25H31BrN4
Molecular Weight467.46 g/mol
Exact Mass466.17
IUPAC Name4-N-benzyl-2-N-(2-bromo-4-propan-2-ylphenyl)-2-N,4-N-diethyl-6-methylpyrimidine-2,4-diamine
SMILESCCN(Cc1ccccc1)c1cc(C)nc(N(CC)c2ccc(C(C)C)cc2Br)n1
InChIInChI=1S/C25H31BrN4/c1-6-29(17-20-11-9-8-10-12-20)24-15-19(5)27-25(28-24)30(7-2)23-14-13-21(18(3)4)16-22(23)26/h8-16,18H,6-7,17H2,1-5H3
InChIKeyOIJYWIQXKZHHGT-UHFFFAOYSA-N
XLogP6.86
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.46
LogP ≤ 56.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-N-benzyl-2-N-(2-bromo-4-propan-2-ylphenyl)-2-N,4-N-diethyl-6-methylpyrimidine-2,4-diamine?
The IUPAC name of 4-N-benzyl-2-N-(2-bromo-4-propan-2-ylphenyl)-2-N,4-N-diethyl-6-methylpyrimidine-2,4-diamine (CID 10647940) is 4-N-benzyl-2-N-(2-bromo-4-propan-2-ylphenyl)-2-N,4-N-diethyl-6-methylpyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-benzyl-2-N-(2-bromo-4-propan-2-ylphenyl)-2-N,4-N-diethyl-6-methylpyrimidine-2,4-diamine?
The canonical SMILES for 4-N-benzyl-2-N-(2-bromo-4-propan-2-ylphenyl)-2-N,4-N-diethyl-6-methylpyrimidine-2,4-diamine is CCN(Cc1ccccc1)c1cc(C)nc(N(CC)c2ccc(C(C)C)cc2Br)n1.
What is the InChIKey of 4-N-benzyl-2-N-(2-bromo-4-propan-2-ylphenyl)-2-N,4-N-diethyl-6-methylpyrimidine-2,4-diamine?
The InChIKey is OIJYWIQXKZHHGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31BrN4/c1-6-29(17-20-11-9-8-10-12-20)24-15-19(5)27-25(28-24)30(7-2)23-14-13-21(18(3)4)16-22(23)26/h8-16,18H,6-7,17H2,1-5H3.
What are the key properties of 4-N-benzyl-2-N-(2-bromo-4-propan-2-ylphenyl)-2-N,4-N-diethyl-6-methylpyrimidine-2,4-diamine?
4-N-benzyl-2-N-(2-bromo-4-propan-2-ylphenyl)-2-N,4-N-diethyl-6-methylpyrimidine-2,4-diamine has a molecular weight of 467.46 g/mol, XLogP of 6.86, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-benzyl-2-N-(2-bromo-4-propan-2-ylphenyl)-2-N,4-N-diethyl-6-methylpyrimidine-2,4-diamine is sourced from PubChem (CID 10647940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).