4-N-(4-bromo-3-methylphenyl)-2-N-methyl-2-N-phenylpyrimidine-2,4-diamine

C18H17BrN4 — CID 112902148

IUPAC4-N-(4-bromo-3-methylphenyl)-2-N-methyl-2-N-phenylpyrimidine-2,4-diamine
SMILESCc1cc(Nc2ccnc(N(C)c3ccccc3)n2)ccc1Br
InChIInChI=1S/C18H17BrN4/c1-13-12-14(8-9-16(13)19)21-17-10-11-20-18(22-17)23(2)15-6-4-3-5-7-15/h3-12H,1-2H3,(H,20,21,22)
InChIKeyQHNCYHUKAHGOGH-UHFFFAOYSA-N
MW369.27 g/mol
LogP5.06
Rot. Bonds4

About 4-N-(4-bromo-3-methylphenyl)-2-N-methyl-2-N-phenylpyrimidine-2,4-diamine

4-N-(4-bromo-3-methylphenyl)-2-N-methyl-2-N-phenylpyrimidine-2,4-diamine (PubChem CID 112902148) has the molecular formula C18H17BrN4 and a molecular weight of 369.27 g/mol. Its IUPAC name is 4-N-(4-bromo-3-methylphenyl)-2-N-methyl-2-N-phenylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(4-bromo-3-methylphenyl)-2-N-methyl-2-N-phenylpyrimidine-2,4-diamine
PubChem CID112902148
Molecular FormulaC18H17BrN4
Molecular Weight369.27 g/mol
Exact Mass368.06
IUPAC Name4-N-(4-bromo-3-methylphenyl)-2-N-methyl-2-N-phenylpyrimidine-2,4-diamine
SMILESCc1cc(Nc2ccnc(N(C)c3ccccc3)n2)ccc1Br
InChIInChI=1S/C18H17BrN4/c1-13-12-14(8-9-16(13)19)21-17-10-11-20-18(22-17)23(2)15-6-4-3-5-7-15/h3-12H,1-2H3,(H,20,21,22)
InChIKeyQHNCYHUKAHGOGH-UHFFFAOYSA-N
XLogP5.06
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.27
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-N-(4-bromo-3-methylphenyl)-2-N-methyl-2-N-phenylpyrimidine-2,4-diamine?
The IUPAC name of 4-N-(4-bromo-3-methylphenyl)-2-N-methyl-2-N-phenylpyrimidine-2,4-diamine (CID 112902148) is 4-N-(4-bromo-3-methylphenyl)-2-N-methyl-2-N-phenylpyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(4-bromo-3-methylphenyl)-2-N-methyl-2-N-phenylpyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(4-bromo-3-methylphenyl)-2-N-methyl-2-N-phenylpyrimidine-2,4-diamine is Cc1cc(Nc2ccnc(N(C)c3ccccc3)n2)ccc1Br.
What is the InChIKey of 4-N-(4-bromo-3-methylphenyl)-2-N-methyl-2-N-phenylpyrimidine-2,4-diamine?
The InChIKey is QHNCYHUKAHGOGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrN4/c1-13-12-14(8-9-16(13)19)21-17-10-11-20-18(22-17)23(2)15-6-4-3-5-7-15/h3-12H,1-2H3,(H,20,21,22).
What are the key properties of 4-N-(4-bromo-3-methylphenyl)-2-N-methyl-2-N-phenylpyrimidine-2,4-diamine?
4-N-(4-bromo-3-methylphenyl)-2-N-methyl-2-N-phenylpyrimidine-2,4-diamine has a molecular weight of 369.27 g/mol, XLogP of 5.06, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(4-bromo-3-methylphenyl)-2-N-methyl-2-N-phenylpyrimidine-2,4-diamine is sourced from PubChem (CID 112902148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).