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

C16H20N4O2S — CID 112915649

IUPAC2-N-benzyl-4-N-(1,1-dioxothiolan-3-yl)-6-methylpyrimidine-2,4-diamine
SMILESCc1cc(NC2CCS(=O)(=O)C2)nc(NCc2ccccc2)n1
InChIInChI=1S/C16H20N4O2S/c1-12-9-15(19-14-7-8-23(21,22)11-14)20-16(18-12)17-10-13-5-3-2-4-6-13/h2-6,9,14H,7-8,10-11H2,1H3,(H2,17,18,19,20)
InChIKeyXGDFQRVSLFEUPF-UHFFFAOYSA-N
MW332.43 g/mol
LogP2.00
Rot. Bonds5

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

2-N-benzyl-4-N-(1,1-dioxothiolan-3-yl)-6-methylpyrimidine-2,4-diamine (PubChem CID 112915649) has the molecular formula C16H20N4O2S and a molecular weight of 332.43 g/mol. Its IUPAC name is 2-N-benzyl-4-N-(1,1-dioxothiolan-3-yl)-6-methylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-benzyl-4-N-(1,1-dioxothiolan-3-yl)-6-methylpyrimidine-2,4-diamine
PubChem CID112915649
Molecular FormulaC16H20N4O2S
Molecular Weight332.43 g/mol
Exact Mass332.13
IUPAC Name2-N-benzyl-4-N-(1,1-dioxothiolan-3-yl)-6-methylpyrimidine-2,4-diamine
SMILESCc1cc(NC2CCS(=O)(=O)C2)nc(NCc2ccccc2)n1
InChIInChI=1S/C16H20N4O2S/c1-12-9-15(19-14-7-8-23(21,22)11-14)20-16(18-12)17-10-13-5-3-2-4-6-13/h2-6,9,14H,7-8,10-11H2,1H3,(H2,17,18,19,20)
InChIKeyXGDFQRVSLFEUPF-UHFFFAOYSA-N
XLogP2.00
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.43
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1,1-dioxothiolan-3-yl)-2-hydrazinyl-6-methylpyrimidin-4-amine
CID 80932792
4-N-(1,1-dioxothiolan-3-yl)-2-N-(2-ethylphenyl)-6-methylpyrimidine-2,4-diamine
CID 112921724
6-N-benzyl-4-N-(1,1-dioxothiolan-3-yl)pyrimidine-4,6-diamine
CID 112858744
N-benzyl-2-[(1,1-dioxothiolan-3-yl)amino]-6-methylpyrimidine-4-carboxamide
CID 109327230
4-N-[(3,4-dimethoxyphenyl)methyl]-2-N-(1,1-dioxothiolan-3-yl)-6-methylpyrimidine-2,4-diamine
CID 112921802
2-N-(1,1-dioxothiolan-3-yl)-6-methyl-4-N-(2-methylphenyl)pyrimidine-2,4-diamine
CID 112921824
4-N-(1,1-dioxothiolan-3-yl)-6-methyl-2-N-(5-methyl-1,2-oxazol-3-yl)pyrimidine-2,4-diamine
CID 112921797
2-N-(4-bromophenyl)-4-N-(1,1-dioxothiolan-3-yl)-6-methylpyrimidine-2,4-diamine
CID 112921748
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)-4-N-(2-ethyl-6-methylphenyl)-6-methylpyrimidine-2,4-diamine
CID 112921839
4-N-(1,1-dioxothiolan-3-yl)-2-N-(3-methoxypropyl)-6-phenylpyrimidine-2,4-diamine
CID 112935276
2-N-[4-(dimethylamino)phenyl]-4-N-(1,1-dioxothiolan-3-yl)-6-methylpyrimidine-2,4-diamine
CID 112921770

Frequently Asked Questions

What is the IUPAC name of 2-N-benzyl-4-N-(1,1-dioxothiolan-3-yl)-6-methylpyrimidine-2,4-diamine?
The IUPAC name of 2-N-benzyl-4-N-(1,1-dioxothiolan-3-yl)-6-methylpyrimidine-2,4-diamine (CID 112915649) is 2-N-benzyl-4-N-(1,1-dioxothiolan-3-yl)-6-methylpyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-benzyl-4-N-(1,1-dioxothiolan-3-yl)-6-methylpyrimidine-2,4-diamine?
The canonical SMILES for 2-N-benzyl-4-N-(1,1-dioxothiolan-3-yl)-6-methylpyrimidine-2,4-diamine is Cc1cc(NC2CCS(=O)(=O)C2)nc(NCc2ccccc2)n1.
What is the InChIKey of 2-N-benzyl-4-N-(1,1-dioxothiolan-3-yl)-6-methylpyrimidine-2,4-diamine?
The InChIKey is XGDFQRVSLFEUPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O2S/c1-12-9-15(19-14-7-8-23(21,22)11-14)20-16(18-12)17-10-13-5-3-2-4-6-13/h2-6,9,14H,7-8,10-11H2,1H3,(H2,17,18,19,20).
What are the key properties of 2-N-benzyl-4-N-(1,1-dioxothiolan-3-yl)-6-methylpyrimidine-2,4-diamine?
2-N-benzyl-4-N-(1,1-dioxothiolan-3-yl)-6-methylpyrimidine-2,4-diamine has a molecular weight of 332.43 g/mol, XLogP of 2.00, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-benzyl-4-N-(1,1-dioxothiolan-3-yl)-6-methylpyrimidine-2,4-diamine is sourced from PubChem (CID 112915649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).