2-N-(1,1-dioxothiolan-3-yl)-4-N-ethyl-2-N-methyl-4-N-phenylpyrimidine-2,4-diamine

C17H22N4O2S — CID 112896192

IUPAC2-N-(1,1-dioxothiolan-3-yl)-4-N-ethyl-2-N-methyl-4-N-phenylpyrimidine-2,4-diamine
SMILESCCN(c1ccccc1)c1ccnc(N(C)C2CCS(=O)(=O)C2)n1
InChIInChI=1S/C17H22N4O2S/c1-3-21(14-7-5-4-6-8-14)16-9-11-18-17(19-16)20(2)15-10-12-24(22,23)13-15/h4-9,11,15H,3,10,12-13H2,1-2H3
InChIKeyVWSJYOUCQXSVJY-UHFFFAOYSA-N
MW346.46 g/mol
LogP2.26
Rot. Bonds5

About 2-N-(1,1-dioxothiolan-3-yl)-4-N-ethyl-2-N-methyl-4-N-phenylpyrimidine-2,4-diamine

2-N-(1,1-dioxothiolan-3-yl)-4-N-ethyl-2-N-methyl-4-N-phenylpyrimidine-2,4-diamine (PubChem CID 112896192) has the molecular formula C17H22N4O2S and a molecular weight of 346.46 g/mol. Its IUPAC name is 2-N-(1,1-dioxothiolan-3-yl)-4-N-ethyl-2-N-methyl-4-N-phenylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-(1,1-dioxothiolan-3-yl)-4-N-ethyl-2-N-methyl-4-N-phenylpyrimidine-2,4-diamine
PubChem CID112896192
Molecular FormulaC17H22N4O2S
Molecular Weight346.46 g/mol
Exact Mass346.15
IUPAC Name2-N-(1,1-dioxothiolan-3-yl)-4-N-ethyl-2-N-methyl-4-N-phenylpyrimidine-2,4-diamine
SMILESCCN(c1ccccc1)c1ccnc(N(C)C2CCS(=O)(=O)C2)n1
InChIInChI=1S/C17H22N4O2S/c1-3-21(14-7-5-4-6-8-14)16-9-11-18-17(19-16)20(2)15-10-12-24(22,23)13-15/h4-9,11,15H,3,10,12-13H2,1-2H3
InChIKeyVWSJYOUCQXSVJY-UHFFFAOYSA-N
XLogP2.26
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.46
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-N-(1,1-dioxothiolan-3-yl)-4-N-ethyl-2-N-methyl-4-N-phenylpyrimidine-2,4-diamine with MolForge

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Related Compounds

N-(1,1-dioxothiolan-3-yl)-2-(N-ethylanilino)-N-methylpyridine-4-carboxamide
CID 109173420
4-N-(1,1-dioxothiolan-3-yl)-2-N,4-N-diethyl-2-N-(3-methylphenyl)pyrimidine-2,4-diamine
CID 112897644
2-[(1,1-dioxothiolan-3-yl)-methylamino]-N-ethyl-N-(3-methylphenyl)pyrimidine-4-carboxamide
CID 109309347
N-(1,1-dioxothiolan-3-yl)-N-methyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidin-2-amine
CID 112896174
4-N-butan-2-yl-2-N-(1,1-dioxothiolan-3-yl)-2-N-methylpyrimidine-2,4-diamine
CID 112883515
2-chloro-N-(1,1-dioxothiolan-3-yl)-N-methylpyrimidin-4-amine
CID 62341880
2-N-(1,1-dioxothiolan-3-yl)-2-N-ethyl-4-N,6-dimethyl-4-N-phenylpyrimidine-2,4-diamine
CID 112923113
N-(1,1-dioxothiolan-3-yl)-4-(2-ethylpiperidin-1-yl)-N-methylpyrimidin-2-amine
CID 112896184
2-N-(1,1-dioxothiolan-3-yl)-4-N-(2-ethoxyphenyl)-2-N-methylpyrimidine-2,4-diamine
CID 112896213
2-N-(1,1-dioxothiolan-3-yl)-2-N-ethyl-4-N,4-N-dipropylpyrimidine-2,4-diamine
CID 112897660
4-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(1,1-dioxothiolan-3-yl)-N-methylpyrimidin-2-amine
CID 112894202
[2-[(1,1-dioxothiolan-3-yl)-methylamino]-4-methylpyrimidin-5-yl]methanol
CID 83183846

Frequently Asked Questions

What is the IUPAC name of 2-N-(1,1-dioxothiolan-3-yl)-4-N-ethyl-2-N-methyl-4-N-phenylpyrimidine-2,4-diamine?
The IUPAC name of 2-N-(1,1-dioxothiolan-3-yl)-4-N-ethyl-2-N-methyl-4-N-phenylpyrimidine-2,4-diamine (CID 112896192) is 2-N-(1,1-dioxothiolan-3-yl)-4-N-ethyl-2-N-methyl-4-N-phenylpyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-(1,1-dioxothiolan-3-yl)-4-N-ethyl-2-N-methyl-4-N-phenylpyrimidine-2,4-diamine?
The canonical SMILES for 2-N-(1,1-dioxothiolan-3-yl)-4-N-ethyl-2-N-methyl-4-N-phenylpyrimidine-2,4-diamine is CCN(c1ccccc1)c1ccnc(N(C)C2CCS(=O)(=O)C2)n1.
What is the InChIKey of 2-N-(1,1-dioxothiolan-3-yl)-4-N-ethyl-2-N-methyl-4-N-phenylpyrimidine-2,4-diamine?
The InChIKey is VWSJYOUCQXSVJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O2S/c1-3-21(14-7-5-4-6-8-14)16-9-11-18-17(19-16)20(2)15-10-12-24(22,23)13-15/h4-9,11,15H,3,10,12-13H2,1-2H3.
What are the key properties of 2-N-(1,1-dioxothiolan-3-yl)-4-N-ethyl-2-N-methyl-4-N-phenylpyrimidine-2,4-diamine?
2-N-(1,1-dioxothiolan-3-yl)-4-N-ethyl-2-N-methyl-4-N-phenylpyrimidine-2,4-diamine has a molecular weight of 346.46 g/mol, XLogP of 2.26, 5 rotatable bonds, 0 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-ethyl-2-N-methyl-4-N-phenylpyrimidine-2,4-diamine is sourced from PubChem (CID 112896192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).