6-N-(2-bromo-4-methylphenyl)-4-N-(1,1-dioxothiolan-3-yl)pyrimidine-4,6-diamine

C15H17BrN4O2S — CID 112862022

IUPAC6-N-(2-bromo-4-methylphenyl)-4-N-(1,1-dioxothiolan-3-yl)pyrimidine-4,6-diamine
SMILESCc1ccc(Nc2cc(NC3CCS(=O)(=O)C3)ncn2)c(Br)c1
InChIInChI=1S/C15H17BrN4O2S/c1-10-2-3-13(12(16)6-10)20-15-7-14(17-9-18-15)19-11-4-5-23(21,22)8-11/h2-3,6-7,9,11H,4-5,8H2,1H3,(H2,17,18,19,20)
InChIKeyJAXTYGFSTGGMQJ-UHFFFAOYSA-N
MW397.30 g/mol
LogP2.89
Rot. Bonds4

About 6-N-(2-bromo-4-methylphenyl)-4-N-(1,1-dioxothiolan-3-yl)pyrimidine-4,6-diamine

6-N-(2-bromo-4-methylphenyl)-4-N-(1,1-dioxothiolan-3-yl)pyrimidine-4,6-diamine (PubChem CID 112862022) has the molecular formula C15H17BrN4O2S and a molecular weight of 397.30 g/mol. Its IUPAC name is 6-N-(2-bromo-4-methylphenyl)-4-N-(1,1-dioxothiolan-3-yl)pyrimidine-4,6-diamine.

Molecular Properties

Compound Name6-N-(2-bromo-4-methylphenyl)-4-N-(1,1-dioxothiolan-3-yl)pyrimidine-4,6-diamine
PubChem CID112862022
Molecular FormulaC15H17BrN4O2S
Molecular Weight397.30 g/mol
Exact Mass396.03
IUPAC Name6-N-(2-bromo-4-methylphenyl)-4-N-(1,1-dioxothiolan-3-yl)pyrimidine-4,6-diamine
SMILESCc1ccc(Nc2cc(NC3CCS(=O)(=O)C3)ncn2)c(Br)c1
InChIInChI=1S/C15H17BrN4O2S/c1-10-2-3-13(12(16)6-10)20-15-7-14(17-9-18-15)19-11-4-5-23(21,22)8-11/h2-3,6-7,9,11H,4-5,8H2,1H3,(H2,17,18,19,20)
InChIKeyJAXTYGFSTGGMQJ-UHFFFAOYSA-N
XLogP2.89
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.30
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 6-N-(2-bromo-4-methylphenyl)-4-N-(1,1-dioxothiolan-3-yl)pyrimidine-4,6-diamine with MolForge

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Related Compounds

6-N-(4-chloro-2-methoxy-5-methylphenyl)-4-N-(1,1-dioxothiolan-3-yl)pyrimidine-4,6-diamine
CID 112862041
4-N-(1,1-dioxothiolan-3-yl)-6-N-(4-propan-2-ylphenyl)pyrimidine-4,6-diamine
CID 112861969
6-N-[4-(dimethylamino)phenyl]-4-N-(1,1-dioxothiolan-3-yl)pyrimidine-4,6-diamine
CID 112862012
4-N-cyclopropyl-6-N-(2,4-dimethylphenyl)pyrimidine-4,6-diamine
CID 112854769
N-(1,1-dioxothiolan-3-yl)-6-hydrazinylpyrimidin-4-amine
CID 80932975
4-N-(1,1-dioxothiolan-3-yl)-6-N-quinolin-8-ylpyrimidine-4,6-diamine
CID 112862028
N-(2,5-dimethylphenyl)-6-[(1,1-dioxothiolan-3-yl)amino]pyrimidine-4-carboxamide
CID 109351743
4-N-(1,1-dioxothiolan-3-yl)-6-N-(2-morpholin-4-ylphenyl)pyrimidine-4,6-diamine
CID 112862016
4-N-(2-bromo-4-methylphenyl)-6-N-ethylpyrimidine-4,6-diamine
CID 80768500
6-N-(2-bromo-4-methylphenyl)-4-N-tert-butylpyrimidine-4,6-diamine
CID 112863835
N-(1,1-dioxothiolan-3-yl)-6-ethoxypyrimidin-4-amine
CID 66327551
2-(2-bromo-4-methylanilino)-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 52526163

Frequently Asked Questions

What is the IUPAC name of 6-N-(2-bromo-4-methylphenyl)-4-N-(1,1-dioxothiolan-3-yl)pyrimidine-4,6-diamine?
The IUPAC name of 6-N-(2-bromo-4-methylphenyl)-4-N-(1,1-dioxothiolan-3-yl)pyrimidine-4,6-diamine (CID 112862022) is 6-N-(2-bromo-4-methylphenyl)-4-N-(1,1-dioxothiolan-3-yl)pyrimidine-4,6-diamine.
What is the SMILES notation for 6-N-(2-bromo-4-methylphenyl)-4-N-(1,1-dioxothiolan-3-yl)pyrimidine-4,6-diamine?
The canonical SMILES for 6-N-(2-bromo-4-methylphenyl)-4-N-(1,1-dioxothiolan-3-yl)pyrimidine-4,6-diamine is Cc1ccc(Nc2cc(NC3CCS(=O)(=O)C3)ncn2)c(Br)c1.
What is the InChIKey of 6-N-(2-bromo-4-methylphenyl)-4-N-(1,1-dioxothiolan-3-yl)pyrimidine-4,6-diamine?
The InChIKey is JAXTYGFSTGGMQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrN4O2S/c1-10-2-3-13(12(16)6-10)20-15-7-14(17-9-18-15)19-11-4-5-23(21,22)8-11/h2-3,6-7,9,11H,4-5,8H2,1H3,(H2,17,18,19,20).
What are the key properties of 6-N-(2-bromo-4-methylphenyl)-4-N-(1,1-dioxothiolan-3-yl)pyrimidine-4,6-diamine?
6-N-(2-bromo-4-methylphenyl)-4-N-(1,1-dioxothiolan-3-yl)pyrimidine-4,6-diamine has a molecular weight of 397.30 g/mol, XLogP of 2.89, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-(2-bromo-4-methylphenyl)-4-N-(1,1-dioxothiolan-3-yl)pyrimidine-4,6-diamine is sourced from PubChem (CID 112862022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).