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

C18H24N4O2S — CID 112921839

IUPAC2-N-(1,1-dioxothiolan-3-yl)-4-N-(2-ethyl-6-methylphenyl)-6-methylpyrimidine-2,4-diamine
SMILESCCc1cccc(C)c1Nc1cc(C)nc(NC2CCS(=O)(=O)C2)n1
InChIInChI=1S/C18H24N4O2S/c1-4-14-7-5-6-12(2)17(14)21-16-10-13(3)19-18(22-16)20-15-8-9-25(23,24)11-15/h5-7,10,15H,4,8-9,11H2,1-3H3,(H2,19,20,21,22)
InChIKeyYDQVTQLQCDTSQR-UHFFFAOYSA-N
MW360.48 g/mol
LogP3.00
Rot. Bonds5

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

2-N-(1,1-dioxothiolan-3-yl)-4-N-(2-ethyl-6-methylphenyl)-6-methylpyrimidine-2,4-diamine (PubChem CID 112921839) has the molecular formula C18H24N4O2S and a molecular weight of 360.48 g/mol. Its IUPAC name is 2-N-(1,1-dioxothiolan-3-yl)-4-N-(2-ethyl-6-methylphenyl)-6-methylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-(1,1-dioxothiolan-3-yl)-4-N-(2-ethyl-6-methylphenyl)-6-methylpyrimidine-2,4-diamine
PubChem CID112921839
Molecular FormulaC18H24N4O2S
Molecular Weight360.48 g/mol
Exact Mass360.16
IUPAC Name2-N-(1,1-dioxothiolan-3-yl)-4-N-(2-ethyl-6-methylphenyl)-6-methylpyrimidine-2,4-diamine
SMILESCCc1cccc(C)c1Nc1cc(C)nc(NC2CCS(=O)(=O)C2)n1
InChIInChI=1S/C18H24N4O2S/c1-4-14-7-5-6-12(2)17(14)21-16-10-13(3)19-18(22-16)20-15-8-9-25(23,24)11-15/h5-7,10,15H,4,8-9,11H2,1-3H3,(H2,19,20,21,22)
InChIKeyYDQVTQLQCDTSQR-UHFFFAOYSA-N
XLogP3.00
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.48
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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)-2-N-(2-ethylphenyl)-6-methylpyrimidine-2,4-diamine
CID 112921724
4-N-(3-chloro-2-methylphenyl)-2-N-(1,1-dioxothiolan-3-yl)-6-methylpyrimidine-2,4-diamine
CID 112921852
2-N-(1,1-dioxothiolan-3-yl)-6-methyl-4-N-propan-2-ylpyrimidine-2,4-diamine
CID 112907115
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-(5-methyl-1,2-oxazol-3-yl)pyrimidine-2,4-diamine
CID 112921909
N-(1,1-dioxothiolan-3-yl)-2-hydrazinyl-6-methylpyrimidin-4-amine
CID 80932792
2-[(1,1-dioxothiolan-3-yl)amino]-6-methyl-N-[(2-methylphenyl)methyl]pyrimidine-4-carboxamide
CID 109327474
4-N-(2-ethyl-6-methylphenyl)-6-methyl-2-N-(pyridin-4-ylmethyl)pyrimidine-2,4-diamine
CID 112919939
6-[(1,1-dioxothiolan-3-yl)amino]-N-(2-ethyl-6-methylphenyl)pyrimidine-4-carboxamide
CID 109351751
2-[(1,1-dioxothiolan-3-yl)amino]-N-(2-ethyl-6-methylphenyl)pyridine-4-carboxamide
CID 109173345
N-[3-[[4-[(1,1-dioxothiolan-3-yl)amino]-6-methylpyrimidin-2-yl]amino]phenyl]acetamide
CID 112921765

Frequently Asked Questions

What is the IUPAC name of 2-N-(1,1-dioxothiolan-3-yl)-4-N-(2-ethyl-6-methylphenyl)-6-methylpyrimidine-2,4-diamine?
The IUPAC name of 2-N-(1,1-dioxothiolan-3-yl)-4-N-(2-ethyl-6-methylphenyl)-6-methylpyrimidine-2,4-diamine (CID 112921839) is 2-N-(1,1-dioxothiolan-3-yl)-4-N-(2-ethyl-6-methylphenyl)-6-methylpyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-(1,1-dioxothiolan-3-yl)-4-N-(2-ethyl-6-methylphenyl)-6-methylpyrimidine-2,4-diamine?
The canonical SMILES for 2-N-(1,1-dioxothiolan-3-yl)-4-N-(2-ethyl-6-methylphenyl)-6-methylpyrimidine-2,4-diamine is CCc1cccc(C)c1Nc1cc(C)nc(NC2CCS(=O)(=O)C2)n1.
What is the InChIKey of 2-N-(1,1-dioxothiolan-3-yl)-4-N-(2-ethyl-6-methylphenyl)-6-methylpyrimidine-2,4-diamine?
The InChIKey is YDQVTQLQCDTSQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O2S/c1-4-14-7-5-6-12(2)17(14)21-16-10-13(3)19-18(22-16)20-15-8-9-25(23,24)11-15/h5-7,10,15H,4,8-9,11H2,1-3H3,(H2,19,20,21,22).
What are the key properties of 2-N-(1,1-dioxothiolan-3-yl)-4-N-(2-ethyl-6-methylphenyl)-6-methylpyrimidine-2,4-diamine?
2-N-(1,1-dioxothiolan-3-yl)-4-N-(2-ethyl-6-methylphenyl)-6-methylpyrimidine-2,4-diamine has a molecular weight of 360.48 g/mol, XLogP of 3.00, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(1,1-dioxothiolan-3-yl)-4-N-(2-ethyl-6-methylphenyl)-6-methylpyrimidine-2,4-diamine is sourced from PubChem (CID 112921839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).