4-N-(1,1-dioxothiolan-3-yl)-4-N-ethyl-6-N-(2-methoxyphenyl)pyrimidine-4,6-diamine

C17H22N4O3S — CID 112862813

IUPAC4-N-(1,1-dioxothiolan-3-yl)-4-N-ethyl-6-N-(2-methoxyphenyl)pyrimidine-4,6-diamine
SMILESCCN(c1cc(Nc2ccccc2OC)ncn1)C1CCS(=O)(=O)C1
InChIInChI=1S/C17H22N4O3S/c1-3-21(13-8-9-25(22,23)11-13)17-10-16(18-12-19-17)20-14-6-4-5-7-15(14)24-2/h4-7,10,12-13H,3,8-9,11H2,1-2H3,(H,18,19,20)
InChIKeyGJZCHHWAVQLEIQ-UHFFFAOYSA-N
MW362.46 g/mol
LogP2.24
Rot. Bonds6

About 4-N-(1,1-dioxothiolan-3-yl)-4-N-ethyl-6-N-(2-methoxyphenyl)pyrimidine-4,6-diamine

4-N-(1,1-dioxothiolan-3-yl)-4-N-ethyl-6-N-(2-methoxyphenyl)pyrimidine-4,6-diamine (PubChem CID 112862813) 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)-4-N-ethyl-6-N-(2-methoxyphenyl)pyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-(1,1-dioxothiolan-3-yl)-4-N-ethyl-6-N-(2-methoxyphenyl)pyrimidine-4,6-diamine
PubChem CID112862813
Molecular FormulaC17H22N4O3S
Molecular Weight362.46 g/mol
Exact Mass362.14
IUPAC Name4-N-(1,1-dioxothiolan-3-yl)-4-N-ethyl-6-N-(2-methoxyphenyl)pyrimidine-4,6-diamine
SMILESCCN(c1cc(Nc2ccccc2OC)ncn1)C1CCS(=O)(=O)C1
InChIInChI=1S/C17H22N4O3S/c1-3-21(13-8-9-25(22,23)11-13)17-10-16(18-12-19-17)20-14-6-4-5-7-15(14)24-2/h4-7,10,12-13H,3,8-9,11H2,1-2H3,(H,18,19,20)
InChIKeyGJZCHHWAVQLEIQ-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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-N-(1,1-dioxothiolan-3-yl)-6-N-(2-ethoxyphenyl)-4-N-methylpyrimidine-4,6-diamine
CID 112862118
6-N-(2,6-diethylphenyl)-4-N-(1,1-dioxothiolan-3-yl)-4-N-ethylpyrimidine-4,6-diamine
CID 112862796
6-N-(5-chloro-2-methylphenyl)-4-N-(1,1-dioxothiolan-3-yl)-4-N-ethylpyrimidine-4,6-diamine
CID 112862806
4-N-(1,1-dioxothiolan-3-yl)-6-N-(4-ethoxyphenyl)-4-N-ethylpyrimidine-4,6-diamine
CID 112862817
3-N-(1,1-dioxothiolan-3-yl)-3-N-ethyl-5-N-(2-methoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112956825
4-N-(1,1-dioxothiolan-3-yl)-4-N-ethyl-6-N-(1-phenylethyl)pyrimidine-4,6-diamine
CID 112859308
6-[(1,1-dioxothiolan-3-yl)-ethylamino]-N-(2-methoxyphenyl)pyridine-3-carboxamide
CID 109160129
6-N-[3-(dimethylamino)propyl]-4-N-(1,1-dioxothiolan-3-yl)-4-N-ethylpyrimidine-4,6-diamine
CID 112857759
6-N-(2-chloro-4,6-dimethylphenyl)-4-N-(1,1-dioxothiolan-3-yl)-4-N-ethylpyrimidine-4,6-diamine
CID 112862810
6-N-(4-chloro-2-methoxy-5-methylphenyl)-4-N-(1,1-dioxothiolan-3-yl)-4-N-methylpyrimidine-4,6-diamine
CID 112862154
4-N-(1,1-dioxothiolan-3-yl)-4-N-ethyl-2-N-(2-propan-2-yloxyphenyl)pyrimidine-2,4-diamine
CID 112897622
N-[6-[(1,1-dioxothiolan-3-yl)-ethylamino]-3-pyridinyl]-2-methoxybenzamide
CID 113014130

Frequently Asked Questions

What is the IUPAC name of 4-N-(1,1-dioxothiolan-3-yl)-4-N-ethyl-6-N-(2-methoxyphenyl)pyrimidine-4,6-diamine?
The IUPAC name of 4-N-(1,1-dioxothiolan-3-yl)-4-N-ethyl-6-N-(2-methoxyphenyl)pyrimidine-4,6-diamine (CID 112862813) is 4-N-(1,1-dioxothiolan-3-yl)-4-N-ethyl-6-N-(2-methoxyphenyl)pyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-(1,1-dioxothiolan-3-yl)-4-N-ethyl-6-N-(2-methoxyphenyl)pyrimidine-4,6-diamine?
The canonical SMILES for 4-N-(1,1-dioxothiolan-3-yl)-4-N-ethyl-6-N-(2-methoxyphenyl)pyrimidine-4,6-diamine is CCN(c1cc(Nc2ccccc2OC)ncn1)C1CCS(=O)(=O)C1.
What is the InChIKey of 4-N-(1,1-dioxothiolan-3-yl)-4-N-ethyl-6-N-(2-methoxyphenyl)pyrimidine-4,6-diamine?
The InChIKey is GJZCHHWAVQLEIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O3S/c1-3-21(13-8-9-25(22,23)11-13)17-10-16(18-12-19-17)20-14-6-4-5-7-15(14)24-2/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)-4-N-ethyl-6-N-(2-methoxyphenyl)pyrimidine-4,6-diamine?
4-N-(1,1-dioxothiolan-3-yl)-4-N-ethyl-6-N-(2-methoxyphenyl)pyrimidine-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)-4-N-ethyl-6-N-(2-methoxyphenyl)pyrimidine-4,6-diamine is sourced from PubChem (CID 112862813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).