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

C17H22N4O3S — CID 112862118

IUPAC4-N-(1,1-dioxothiolan-3-yl)-6-N-(2-ethoxyphenyl)-4-N-methylpyrimidine-4,6-diamine
SMILESCCOc1ccccc1Nc1cc(N(C)C2CCS(=O)(=O)C2)ncn1
InChIInChI=1S/C17H22N4O3S/c1-3-24-15-7-5-4-6-14(15)20-16-10-17(19-12-18-16)21(2)13-8-9-25(22,23)11-13/h4-7,10,12-13H,3,8-9,11H2,1-2H3,(H,18,19,20)
InChIKeyCXSAQEDVQUUHQC-UHFFFAOYSA-N
MW362.46 g/mol
LogP2.24
Rot. Bonds6

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

4-N-(1,1-dioxothiolan-3-yl)-6-N-(2-ethoxyphenyl)-4-N-methylpyrimidine-4,6-diamine (PubChem CID 112862118) has the molecular formula C17H22N4O3S and a molecular weight of 362.46 g/mol. Its IUPAC name is 4-N-(1,1-dioxothiolan-3-yl)-6-N-(2-ethoxyphenyl)-4-N-methylpyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-(1,1-dioxothiolan-3-yl)-6-N-(2-ethoxyphenyl)-4-N-methylpyrimidine-4,6-diamine
PubChem CID112862118
Molecular FormulaC17H22N4O3S
Molecular Weight362.46 g/mol
Exact Mass362.14
IUPAC Name4-N-(1,1-dioxothiolan-3-yl)-6-N-(2-ethoxyphenyl)-4-N-methylpyrimidine-4,6-diamine
SMILESCCOc1ccccc1Nc1cc(N(C)C2CCS(=O)(=O)C2)ncn1
InChIInChI=1S/C17H22N4O3S/c1-3-24-15-7-5-4-6-14(15)20-16-10-17(19-12-18-16)21(2)13-8-9-25(22,23)11-13/h4-7,10,12-13H,3,8-9,11H2,1-2H3,(H,18,19,20)
InChIKeyCXSAQEDVQUUHQC-UHFFFAOYSA-N
XLogP2.24
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.46
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-N-(1,1-dioxothiolan-3-yl)-4-N-ethyl-6-N-(2-methoxyphenyl)pyrimidine-4,6-diamine
CID 112862813
2-N-(1,1-dioxothiolan-3-yl)-4-N-(2-ethoxyphenyl)-2-N-methylpyrimidine-2,4-diamine
CID 112896213
2-[(1,1-dioxothiolan-3-yl)-methylamino]-N-(2-ethoxyphenyl)pyridine-4-carboxamide
CID 109173497
6-N-(4-chloro-2-methoxy-5-methylphenyl)-4-N-(1,1-dioxothiolan-3-yl)-4-N-methylpyrimidine-4,6-diamine
CID 112862154
6-N-(4-tert-butylphenyl)-4-N-(1,1-dioxothiolan-3-yl)-4-N-methylpyrimidine-4,6-diamine
CID 112862100
4-N-(1,1-dioxothiolan-3-yl)-6-N-(2-ethylphenyl)-4-N,2-dimethylpyrimidine-4,6-diamine
CID 112874610
4-N-(1,1-dioxothiolan-3-yl)-6-N-(4-ethoxyphenyl)-4-N-ethylpyrimidine-4,6-diamine
CID 112862817
N-(1,1-dioxothiolan-3-yl)-3-(2-ethoxyanilino)-N-methylpropanamide
CID 109026654
6-N-[2-(4-chlorophenyl)ethyl]-4-N-(1,1-dioxothiolan-3-yl)-4-N-methylpyrimidine-4,6-diamine
CID 112862055
6-N-(2,6-diethylphenyl)-4-N-(1,1-dioxothiolan-3-yl)-4-N-ethylpyrimidine-4,6-diamine
CID 112862796
6-N-[4-(dimethylamino)phenyl]-4-N-(2-ethoxyphenyl)pyrimidine-4,6-diamine
CID 112866298
6-N-(5-chloro-2-methylphenyl)-4-N-(1,1-dioxothiolan-3-yl)-4-N-ethylpyrimidine-4,6-diamine
CID 112862806

Frequently Asked Questions

What is the IUPAC name of 4-N-(1,1-dioxothiolan-3-yl)-6-N-(2-ethoxyphenyl)-4-N-methylpyrimidine-4,6-diamine?
The IUPAC name of 4-N-(1,1-dioxothiolan-3-yl)-6-N-(2-ethoxyphenyl)-4-N-methylpyrimidine-4,6-diamine (CID 112862118) is 4-N-(1,1-dioxothiolan-3-yl)-6-N-(2-ethoxyphenyl)-4-N-methylpyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-(1,1-dioxothiolan-3-yl)-6-N-(2-ethoxyphenyl)-4-N-methylpyrimidine-4,6-diamine?
The canonical SMILES for 4-N-(1,1-dioxothiolan-3-yl)-6-N-(2-ethoxyphenyl)-4-N-methylpyrimidine-4,6-diamine is CCOc1ccccc1Nc1cc(N(C)C2CCS(=O)(=O)C2)ncn1.
What is the InChIKey of 4-N-(1,1-dioxothiolan-3-yl)-6-N-(2-ethoxyphenyl)-4-N-methylpyrimidine-4,6-diamine?
The InChIKey is CXSAQEDVQUUHQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O3S/c1-3-24-15-7-5-4-6-14(15)20-16-10-17(19-12-18-16)21(2)13-8-9-25(22,23)11-13/h4-7,10,12-13H,3,8-9,11H2,1-2H3,(H,18,19,20).
What are the key properties of 4-N-(1,1-dioxothiolan-3-yl)-6-N-(2-ethoxyphenyl)-4-N-methylpyrimidine-4,6-diamine?
4-N-(1,1-dioxothiolan-3-yl)-6-N-(2-ethoxyphenyl)-4-N-methylpyrimidine-4,6-diamine has a molecular weight of 362.46 g/mol, XLogP of 2.24, 6 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-(2-ethoxyphenyl)-4-N-methylpyrimidine-4,6-diamine is sourced from PubChem (CID 112862118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).