4-N-(1,1-dioxothiolan-3-yl)-6-N-(4-propan-2-ylphenyl)pyrimidine-4,6-diamine

C17H22N4O2S — CID 112861969

IUPAC4-N-(1,1-dioxothiolan-3-yl)-6-N-(4-propan-2-ylphenyl)pyrimidine-4,6-diamine
SMILESCC(C)c1ccc(Nc2cc(NC3CCS(=O)(=O)C3)ncn2)cc1
InChIInChI=1S/C17H22N4O2S/c1-12(2)13-3-5-14(6-4-13)20-16-9-17(19-11-18-16)21-15-7-8-24(22,23)10-15/h3-6,9,11-12,15H,7-8,10H2,1-2H3,(H2,18,19,20,21)
InChIKeyVZRXCEZTDHGQCU-UHFFFAOYSA-N
MW346.46 g/mol
LogP2.94
Rot. Bonds5

About 4-N-(1,1-dioxothiolan-3-yl)-6-N-(4-propan-2-ylphenyl)pyrimidine-4,6-diamine

4-N-(1,1-dioxothiolan-3-yl)-6-N-(4-propan-2-ylphenyl)pyrimidine-4,6-diamine (PubChem CID 112861969) 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)-6-N-(4-propan-2-ylphenyl)pyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-(1,1-dioxothiolan-3-yl)-6-N-(4-propan-2-ylphenyl)pyrimidine-4,6-diamine
PubChem CID112861969
Molecular FormulaC17H22N4O2S
Molecular Weight346.46 g/mol
Exact Mass346.15
IUPAC Name4-N-(1,1-dioxothiolan-3-yl)-6-N-(4-propan-2-ylphenyl)pyrimidine-4,6-diamine
SMILESCC(C)c1ccc(Nc2cc(NC3CCS(=O)(=O)C3)ncn2)cc1
InChIInChI=1S/C17H22N4O2S/c1-12(2)13-3-5-14(6-4-13)20-16-9-17(19-11-18-16)21-15-7-8-24(22,23)10-15/h3-6,9,11-12,15H,7-8,10H2,1-2H3,(H2,18,19,20,21)
InChIKeyVZRXCEZTDHGQCU-UHFFFAOYSA-N
XLogP2.94
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.46
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

6-N-[4-(dimethylamino)phenyl]-4-N-(1,1-dioxothiolan-3-yl)pyrimidine-4,6-diamine
CID 112862012
N-(1,1-dioxothiolan-3-yl)-6-hydrazinylpyrimidin-4-amine
CID 80932975
6-N-(2-bromo-4-methylphenyl)-4-N-(1,1-dioxothiolan-3-yl)pyrimidine-4,6-diamine
CID 112862022
N-(1,1-dioxothiolan-3-yl)-6-(4-propan-2-ylanilino)pyridine-3-carboxamide
CID 109159362
6-N-(4-chloro-2-methoxy-5-methylphenyl)-4-N-(1,1-dioxothiolan-3-yl)pyrimidine-4,6-diamine
CID 112862041
5-[(1,1-dioxothiolan-3-yl)amino]-N-(4-propan-2-ylphenyl)pyridine-2-carboxamide
CID 109193159
N-(1,1-dioxothiolan-3-yl)-6-ethoxypyrimidin-4-amine
CID 66327551
4-N-(1,1-dioxothiolan-3-yl)-6-N-quinolin-8-ylpyrimidine-4,6-diamine
CID 112862028
6-N-[2-(dimethylamino)ethyl]-4-N-(1,1-dioxothiolan-3-yl)pyrimidine-4,6-diamine
CID 112857401
6-N-benzyl-4-N-(1,1-dioxothiolan-3-yl)pyrimidine-4,6-diamine
CID 112858744
4-N-benzyl-6-N-(1,1-dioxothiolan-3-yl)-4-N-propan-2-ylpyrimidine-4,6-diamine
CID 112861941
4-N-(1,1-dioxothiolan-3-yl)-6-N-(2-morpholin-4-ylphenyl)pyrimidine-4,6-diamine
CID 112862016

Frequently Asked Questions

What is the IUPAC name of 4-N-(1,1-dioxothiolan-3-yl)-6-N-(4-propan-2-ylphenyl)pyrimidine-4,6-diamine?
The IUPAC name of 4-N-(1,1-dioxothiolan-3-yl)-6-N-(4-propan-2-ylphenyl)pyrimidine-4,6-diamine (CID 112861969) is 4-N-(1,1-dioxothiolan-3-yl)-6-N-(4-propan-2-ylphenyl)pyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-(1,1-dioxothiolan-3-yl)-6-N-(4-propan-2-ylphenyl)pyrimidine-4,6-diamine?
The canonical SMILES for 4-N-(1,1-dioxothiolan-3-yl)-6-N-(4-propan-2-ylphenyl)pyrimidine-4,6-diamine is CC(C)c1ccc(Nc2cc(NC3CCS(=O)(=O)C3)ncn2)cc1.
What is the InChIKey of 4-N-(1,1-dioxothiolan-3-yl)-6-N-(4-propan-2-ylphenyl)pyrimidine-4,6-diamine?
The InChIKey is VZRXCEZTDHGQCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O2S/c1-12(2)13-3-5-14(6-4-13)20-16-9-17(19-11-18-16)21-15-7-8-24(22,23)10-15/h3-6,9,11-12,15H,7-8,10H2,1-2H3,(H2,18,19,20,21).
What are the key properties of 4-N-(1,1-dioxothiolan-3-yl)-6-N-(4-propan-2-ylphenyl)pyrimidine-4,6-diamine?
4-N-(1,1-dioxothiolan-3-yl)-6-N-(4-propan-2-ylphenyl)pyrimidine-4,6-diamine has a molecular weight of 346.46 g/mol, XLogP of 2.94, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(1,1-dioxothiolan-3-yl)-6-N-(4-propan-2-ylphenyl)pyrimidine-4,6-diamine is sourced from PubChem (CID 112861969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).