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

C19H26N4O3S — CID 112875173

IUPAC4-N-(1,1-dioxothiolan-3-yl)-6-N-(4-ethoxyphenyl)-4-N-ethyl-2-methylpyrimidine-4,6-diamine
SMILESCCOc1ccc(Nc2cc(N(CC)C3CCS(=O)(=O)C3)nc(C)n2)cc1
InChIInChI=1S/C19H26N4O3S/c1-4-23(16-10-11-27(24,25)13-16)19-12-18(20-14(3)21-19)22-15-6-8-17(9-7-15)26-5-2/h6-9,12,16H,4-5,10-11,13H2,1-3H3,(H,20,21,22)
InChIKeyCRQLUBKXIDTUBW-UHFFFAOYSA-N
MW390.51 g/mol
LogP2.94
Rot. Bonds7

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

4-N-(1,1-dioxothiolan-3-yl)-6-N-(4-ethoxyphenyl)-4-N-ethyl-2-methylpyrimidine-4,6-diamine (PubChem CID 112875173) has the molecular formula C19H26N4O3S and a molecular weight of 390.51 g/mol. Its IUPAC name is 4-N-(1,1-dioxothiolan-3-yl)-6-N-(4-ethoxyphenyl)-4-N-ethyl-2-methylpyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-(1,1-dioxothiolan-3-yl)-6-N-(4-ethoxyphenyl)-4-N-ethyl-2-methylpyrimidine-4,6-diamine
PubChem CID112875173
Molecular FormulaC19H26N4O3S
Molecular Weight390.51 g/mol
Exact Mass390.17
IUPAC Name4-N-(1,1-dioxothiolan-3-yl)-6-N-(4-ethoxyphenyl)-4-N-ethyl-2-methylpyrimidine-4,6-diamine
SMILESCCOc1ccc(Nc2cc(N(CC)C3CCS(=O)(=O)C3)nc(C)n2)cc1
InChIInChI=1S/C19H26N4O3S/c1-4-23(16-10-11-27(24,25)13-16)19-12-18(20-14(3)21-19)22-15-6-8-17(9-7-15)26-5-2/h6-9,12,16H,4-5,10-11,13H2,1-3H3,(H,20,21,22)
InChIKeyCRQLUBKXIDTUBW-UHFFFAOYSA-N
XLogP2.94
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.51
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-N-(1,1-dioxothiolan-3-yl)-6-N-(4-ethoxyphenyl)-4-N-ethylpyrimidine-4,6-diamine
CID 112862817
6-N-(3-chlorophenyl)-4-N-(1,1-dioxothiolan-3-yl)-4-N-ethyl-2-methylpyrimidine-4,6-diamine
CID 112875162
6-N-cyclohexyl-4-N-(1,1-dioxothiolan-3-yl)-4-N-ethyl-2-methylpyrimidine-4,6-diamine
CID 112869021
4-N-(1,1-dioxothiolan-3-yl)-4-N-ethyl-2-methyl-6-N-propylpyrimidine-4,6-diamine
CID 112867221
4-N-(1,1-dioxothiolan-3-yl)-4-N,2-dimethyl-6-N-(4-methylphenyl)pyrimidine-4,6-diamine
CID 112874600
4-N-(1,1-dioxothiolan-3-yl)-4-N-ethyl-6-N-(furan-2-ylmethyl)-2-methylpyrimidine-4,6-diamine
CID 112871349
4-N-(1,1-dioxothiolan-3-yl)-4-N-ethyl-6-methyl-2-N-phenylpyrimidine-2,4-diamine
CID 112923047
N-(1,1-dioxothiolan-3-yl)-6-(4-ethoxyanilino)-N-methylpyridine-3-carboxamide
CID 109159513
N-(1,1-dioxothiolan-3-yl)-N-ethyl-6-(4-ethylpiperazin-1-yl)-2-methylpyrimidin-4-amine
CID 112870856
6-[(1,1-dioxothiolan-3-yl)-ethylamino]-N-(2-methoxyethyl)-2-methylpyrimidine-4-carboxamide
CID 109364851
N-(1,1-dioxothiolan-3-yl)-N'-(4-ethoxyphenyl)-N-ethyl-2,2-dimethylpropanediamide
CID 108965272
2-[(1,1-dioxothiolan-3-yl)-ethylamino]-N-(4-methoxyphenyl)pyrimidine-4-carboxamide
CID 109310101

Frequently Asked Questions

What is the IUPAC name of 4-N-(1,1-dioxothiolan-3-yl)-6-N-(4-ethoxyphenyl)-4-N-ethyl-2-methylpyrimidine-4,6-diamine?
The IUPAC name of 4-N-(1,1-dioxothiolan-3-yl)-6-N-(4-ethoxyphenyl)-4-N-ethyl-2-methylpyrimidine-4,6-diamine (CID 112875173) is 4-N-(1,1-dioxothiolan-3-yl)-6-N-(4-ethoxyphenyl)-4-N-ethyl-2-methylpyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-(1,1-dioxothiolan-3-yl)-6-N-(4-ethoxyphenyl)-4-N-ethyl-2-methylpyrimidine-4,6-diamine?
The canonical SMILES for 4-N-(1,1-dioxothiolan-3-yl)-6-N-(4-ethoxyphenyl)-4-N-ethyl-2-methylpyrimidine-4,6-diamine is CCOc1ccc(Nc2cc(N(CC)C3CCS(=O)(=O)C3)nc(C)n2)cc1.
What is the InChIKey of 4-N-(1,1-dioxothiolan-3-yl)-6-N-(4-ethoxyphenyl)-4-N-ethyl-2-methylpyrimidine-4,6-diamine?
The InChIKey is CRQLUBKXIDTUBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O3S/c1-4-23(16-10-11-27(24,25)13-16)19-12-18(20-14(3)21-19)22-15-6-8-17(9-7-15)26-5-2/h6-9,12,16H,4-5,10-11,13H2,1-3H3,(H,20,21,22).
What are the key properties of 4-N-(1,1-dioxothiolan-3-yl)-6-N-(4-ethoxyphenyl)-4-N-ethyl-2-methylpyrimidine-4,6-diamine?
4-N-(1,1-dioxothiolan-3-yl)-6-N-(4-ethoxyphenyl)-4-N-ethyl-2-methylpyrimidine-4,6-diamine has a molecular weight of 390.51 g/mol, XLogP of 2.94, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(1,1-dioxothiolan-3-yl)-6-N-(4-ethoxyphenyl)-4-N-ethyl-2-methylpyrimidine-4,6-diamine is sourced from PubChem (CID 112875173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).