2-N-(4-bromophenyl)-4-N-(1,1-dioxothiolan-3-yl)-6-methylpyrimidine-2,4-diamine

C15H17BrN4O2S — CID 112921748

IUPAC2-N-(4-bromophenyl)-4-N-(1,1-dioxothiolan-3-yl)-6-methylpyrimidine-2,4-diamine
SMILESCc1cc(NC2CCS(=O)(=O)C2)nc(Nc2ccc(Br)cc2)n1
InChIInChI=1S/C15H17BrN4O2S/c1-10-8-14(18-13-6-7-23(21,22)9-13)20-15(17-10)19-12-4-2-11(16)3-5-12/h2-5,8,13H,6-7,9H2,1H3,(H2,17,18,19,20)
InChIKeyCJNGRKSGCAIMFL-UHFFFAOYSA-N
MW397.30 g/mol
LogP2.89
Rot. Bonds4

About 2-N-(4-bromophenyl)-4-N-(1,1-dioxothiolan-3-yl)-6-methylpyrimidine-2,4-diamine

2-N-(4-bromophenyl)-4-N-(1,1-dioxothiolan-3-yl)-6-methylpyrimidine-2,4-diamine (PubChem CID 112921748) has the molecular formula C15H17BrN4O2S and a molecular weight of 397.30 g/mol. Its IUPAC name is 2-N-(4-bromophenyl)-4-N-(1,1-dioxothiolan-3-yl)-6-methylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-(4-bromophenyl)-4-N-(1,1-dioxothiolan-3-yl)-6-methylpyrimidine-2,4-diamine
PubChem CID112921748
Molecular FormulaC15H17BrN4O2S
Molecular Weight397.30 g/mol
Exact Mass396.03
IUPAC Name2-N-(4-bromophenyl)-4-N-(1,1-dioxothiolan-3-yl)-6-methylpyrimidine-2,4-diamine
SMILESCc1cc(NC2CCS(=O)(=O)C2)nc(Nc2ccc(Br)cc2)n1
InChIInChI=1S/C15H17BrN4O2S/c1-10-8-14(18-13-6-7-23(21,22)9-13)20-15(17-10)19-12-4-2-11(16)3-5-12/h2-5,8,13H,6-7,9H2,1H3,(H2,17,18,19,20)
InChIKeyCJNGRKSGCAIMFL-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

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Related Compounds

2-N-[4-(dimethylamino)phenyl]-4-N-(1,1-dioxothiolan-3-yl)-6-methylpyrimidine-2,4-diamine
CID 112921770
N-(1,1-dioxothiolan-3-yl)-2-hydrazinyl-6-methylpyrimidin-4-amine
CID 80932792
N-[3-[[4-[(1,1-dioxothiolan-3-yl)amino]-6-methylpyrimidin-2-yl]amino]phenyl]acetamide
CID 112921765
4-N-(1,1-dioxothiolan-3-yl)-6-methyl-2-N-(5-methyl-1,2-oxazol-3-yl)pyrimidine-2,4-diamine
CID 112921797
5-N-(4-bromophenyl)-3-N-(1,1-dioxothiolan-3-yl)-1,2,4-triazine-3,5-diamine
CID 112955022
4-N-(1,1-dioxothiolan-3-yl)-2-N-(2-ethylphenyl)-6-methylpyrimidine-2,4-diamine
CID 112921724
2-N-(5-chloro-2-methylphenyl)-4-N-(1,1-dioxothiolan-3-yl)-6-methylpyrimidine-2,4-diamine
CID 112921741
2-N-benzyl-4-N-(1,1-dioxothiolan-3-yl)-6-methylpyrimidine-2,4-diamine
CID 112915649
2-N-(1,1-dioxothiolan-3-yl)-6-methyl-4-N-propan-2-ylpyrimidine-2,4-diamine
CID 112907115
2-N-(1,1-dioxothiolan-3-yl)-6-methyl-4-N-(2-methylphenyl)pyrimidine-2,4-diamine
CID 112921824
2-N-(1,1-dioxothiolan-3-yl)-6-methyl-4-N-(5-methyl-1,2-oxazol-3-yl)pyrimidine-2,4-diamine
CID 112921909
2-N-[4-(dimethylamino)phenyl]-4-N-(1,1-dioxothiolan-3-yl)pyrimidine-2,4-diamine
CID 112895914

Frequently Asked Questions

What is the IUPAC name of 2-N-(4-bromophenyl)-4-N-(1,1-dioxothiolan-3-yl)-6-methylpyrimidine-2,4-diamine?
The IUPAC name of 2-N-(4-bromophenyl)-4-N-(1,1-dioxothiolan-3-yl)-6-methylpyrimidine-2,4-diamine (CID 112921748) is 2-N-(4-bromophenyl)-4-N-(1,1-dioxothiolan-3-yl)-6-methylpyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-(4-bromophenyl)-4-N-(1,1-dioxothiolan-3-yl)-6-methylpyrimidine-2,4-diamine?
The canonical SMILES for 2-N-(4-bromophenyl)-4-N-(1,1-dioxothiolan-3-yl)-6-methylpyrimidine-2,4-diamine is Cc1cc(NC2CCS(=O)(=O)C2)nc(Nc2ccc(Br)cc2)n1.
What is the InChIKey of 2-N-(4-bromophenyl)-4-N-(1,1-dioxothiolan-3-yl)-6-methylpyrimidine-2,4-diamine?
The InChIKey is CJNGRKSGCAIMFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrN4O2S/c1-10-8-14(18-13-6-7-23(21,22)9-13)20-15(17-10)19-12-4-2-11(16)3-5-12/h2-5,8,13H,6-7,9H2,1H3,(H2,17,18,19,20).
What are the key properties of 2-N-(4-bromophenyl)-4-N-(1,1-dioxothiolan-3-yl)-6-methylpyrimidine-2,4-diamine?
2-N-(4-bromophenyl)-4-N-(1,1-dioxothiolan-3-yl)-6-methylpyrimidine-2,4-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 2-N-(4-bromophenyl)-4-N-(1,1-dioxothiolan-3-yl)-6-methylpyrimidine-2,4-diamine is sourced from PubChem (CID 112921748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).