4-N-(1,1-dioxothiolan-3-yl)-4-N-ethyl-6-methyl-2-N-phenylpyrimidine-2,4-diamine

C17H22N4O2S — CID 112923047

IUPAC4-N-(1,1-dioxothiolan-3-yl)-4-N-ethyl-6-methyl-2-N-phenylpyrimidine-2,4-diamine
SMILESCCN(c1cc(C)nc(Nc2ccccc2)n1)C1CCS(=O)(=O)C1
InChIInChI=1S/C17H22N4O2S/c1-3-21(15-9-10-24(22,23)12-15)16-11-13(2)18-17(20-16)19-14-7-5-4-6-8-14/h4-8,11,15H,3,9-10,12H2,1-2H3,(H,18,19,20)
InChIKeyXPTHFUPNABHGEM-UHFFFAOYSA-N
MW346.46 g/mol
LogP2.54
Rot. Bonds5

About 4-N-(1,1-dioxothiolan-3-yl)-4-N-ethyl-6-methyl-2-N-phenylpyrimidine-2,4-diamine

4-N-(1,1-dioxothiolan-3-yl)-4-N-ethyl-6-methyl-2-N-phenylpyrimidine-2,4-diamine (PubChem CID 112923047) has the molecular formula C17H22N4O2S and a molecular weight of 346.46 g/mol. Its IUPAC name is 4-N-(1,1-dioxothiolan-3-yl)-4-N-ethyl-6-methyl-2-N-phenylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(1,1-dioxothiolan-3-yl)-4-N-ethyl-6-methyl-2-N-phenylpyrimidine-2,4-diamine
PubChem CID112923047
Molecular FormulaC17H22N4O2S
Molecular Weight346.46 g/mol
Exact Mass346.15
IUPAC Name4-N-(1,1-dioxothiolan-3-yl)-4-N-ethyl-6-methyl-2-N-phenylpyrimidine-2,4-diamine
SMILESCCN(c1cc(C)nc(Nc2ccccc2)n1)C1CCS(=O)(=O)C1
InChIInChI=1S/C17H22N4O2S/c1-3-21(15-9-10-24(22,23)12-15)16-11-13(2)18-17(20-16)19-14-7-5-4-6-8-14/h4-8,11,15H,3,9-10,12H2,1-2H3,(H,18,19,20)
InChIKeyXPTHFUPNABHGEM-UHFFFAOYSA-N
XLogP2.54
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.46
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-N-(1,1-dioxothiolan-3-yl)-4-N-ethyl-6-methyl-2-N-phenylpyrimidine-2,4-diamine with MolForge

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Related Compounds

2-N-(3-chloro-4-fluorophenyl)-4-N-(1,1-dioxothiolan-3-yl)-4-N-ethyl-6-methylpyrimidine-2,4-diamine
CID 112923076
4-N-(1,1-dioxothiolan-3-yl)-4-N-ethyl-6-methyl-2-N-(3-phenylpropyl)pyrimidine-2,4-diamine
CID 112923037
2-N-(5-chloro-2-methylphenyl)-4-N-(1,1-dioxothiolan-3-yl)-4-N-ethyl-6-methylpyrimidine-2,4-diamine
CID 112923073
4-N-(1,1-dioxothiolan-3-yl)-4-N-ethyl-6-methyl-2-N-pentylpyrimidine-2,4-diamine
CID 112923041
2-N-[4-(dimethylamino)phenyl]-4-N-(1,1-dioxothiolan-3-yl)-4-N,6-dimethylpyrimidine-2,4-diamine
CID 112921983
N-[4-[[4-[(1,1-dioxothiolan-3-yl)-methylamino]-6-methylpyrimidin-2-yl]amino]phenyl]acetamide
CID 112921979
2-N-(3-chlorophenyl)-4-N-(1,1-dioxothiolan-3-yl)-4-N-ethylpyrimidine-2,4-diamine
CID 112897606
2-N-(1,1-dioxothiolan-3-yl)-2-N-ethyl-4-N,6-dimethyl-4-N-phenylpyrimidine-2,4-diamine
CID 112923113
4-N-(1,1-dioxothiolan-3-yl)-2-N-(3-methoxyphenyl)-4-N,6-dimethylpyrimidine-2,4-diamine
CID 112921966
5-N-(1,1-dioxothiolan-3-yl)-5-N-ethyl-3-N-(4-fluorophenyl)-1,2,4-triazine-3,5-diamine
CID 112956729
4-[[4-[(1,1-dioxothiolan-3-yl)-methylamino]-6-methylpyrimidin-2-yl]amino]benzonitrile
CID 112921992
6-N-(3-chlorophenyl)-4-N-(1,1-dioxothiolan-3-yl)-4-N-ethyl-2-methylpyrimidine-4,6-diamine
CID 112875162

Frequently Asked Questions

What is the IUPAC name of 4-N-(1,1-dioxothiolan-3-yl)-4-N-ethyl-6-methyl-2-N-phenylpyrimidine-2,4-diamine?
The IUPAC name of 4-N-(1,1-dioxothiolan-3-yl)-4-N-ethyl-6-methyl-2-N-phenylpyrimidine-2,4-diamine (CID 112923047) is 4-N-(1,1-dioxothiolan-3-yl)-4-N-ethyl-6-methyl-2-N-phenylpyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(1,1-dioxothiolan-3-yl)-4-N-ethyl-6-methyl-2-N-phenylpyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(1,1-dioxothiolan-3-yl)-4-N-ethyl-6-methyl-2-N-phenylpyrimidine-2,4-diamine is CCN(c1cc(C)nc(Nc2ccccc2)n1)C1CCS(=O)(=O)C1.
What is the InChIKey of 4-N-(1,1-dioxothiolan-3-yl)-4-N-ethyl-6-methyl-2-N-phenylpyrimidine-2,4-diamine?
The InChIKey is XPTHFUPNABHGEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O2S/c1-3-21(15-9-10-24(22,23)12-15)16-11-13(2)18-17(20-16)19-14-7-5-4-6-8-14/h4-8,11,15H,3,9-10,12H2,1-2H3,(H,18,19,20).
What are the key properties of 4-N-(1,1-dioxothiolan-3-yl)-4-N-ethyl-6-methyl-2-N-phenylpyrimidine-2,4-diamine?
4-N-(1,1-dioxothiolan-3-yl)-4-N-ethyl-6-methyl-2-N-phenylpyrimidine-2,4-diamine has a molecular weight of 346.46 g/mol, XLogP of 2.54, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(1,1-dioxothiolan-3-yl)-4-N-ethyl-6-methyl-2-N-phenylpyrimidine-2,4-diamine is sourced from PubChem (CID 112923047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).