4-N-(1,1-dioxothiolan-3-yl)-6-N-quinolin-8-ylpyrimidine-4,6-diamine

C17H17N5O2S — CID 112862028

IUPAC4-N-(1,1-dioxothiolan-3-yl)-6-N-quinolin-8-ylpyrimidine-4,6-diamine
SMILESO=S1(=O)CCC(Nc2cc(Nc3cccc4cccnc34)ncn2)C1
InChIInChI=1S/C17H17N5O2S/c23-25(24)8-6-13(10-25)21-15-9-16(20-11-19-15)22-14-5-1-3-12-4-2-7-18-17(12)14/h1-5,7,9,11,13H,6,8,10H2,(H2,19,20,21,22)
InChIKeyLSIUSIKRBLWGIO-UHFFFAOYSA-N
MW355.42 g/mol
LogP2.37
Rot. Bonds4

About 4-N-(1,1-dioxothiolan-3-yl)-6-N-quinolin-8-ylpyrimidine-4,6-diamine

4-N-(1,1-dioxothiolan-3-yl)-6-N-quinolin-8-ylpyrimidine-4,6-diamine (PubChem CID 112862028) has the molecular formula C17H17N5O2S and a molecular weight of 355.42 g/mol. Its IUPAC name is 4-N-(1,1-dioxothiolan-3-yl)-6-N-quinolin-8-ylpyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-(1,1-dioxothiolan-3-yl)-6-N-quinolin-8-ylpyrimidine-4,6-diamine
PubChem CID112862028
Molecular FormulaC17H17N5O2S
Molecular Weight355.42 g/mol
Exact Mass355.11
IUPAC Name4-N-(1,1-dioxothiolan-3-yl)-6-N-quinolin-8-ylpyrimidine-4,6-diamine
SMILESO=S1(=O)CCC(Nc2cc(Nc3cccc4cccnc34)ncn2)C1
InChIInChI=1S/C17H17N5O2S/c23-25(24)8-6-13(10-25)21-15-9-16(20-11-19-15)22-14-5-1-3-12-4-2-7-18-17(12)14/h1-5,7,9,11,13H,6,8,10H2,(H2,19,20,21,22)
InChIKeyLSIUSIKRBLWGIO-UHFFFAOYSA-N
XLogP2.37
TPSA96.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.42
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-N-(1,1-dioxothiolan-3-yl)-2-N-quinolin-8-ylpyrimidine-2,4-diamine
CID 112895930
4-N-(1,1-dioxothiolan-3-yl)-6-N-(2-morpholin-4-ylphenyl)pyrimidine-4,6-diamine
CID 112862016
1-(1,1-dioxothiolan-3-yl)-3-quinolin-8-ylurea
CID 47032833
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-hydrazinylpyrimidin-4-amine
CID 80932975
6-N-[4-(dimethylamino)phenyl]-4-N-(1,1-dioxothiolan-3-yl)pyrimidine-4,6-diamine
CID 112862012
4-N-(1,1-dioxothiolan-3-yl)-6-N-(4-propan-2-ylphenyl)pyrimidine-4,6-diamine
CID 112861969
3-N-(1,1-dioxothiolan-3-yl)-3-N-methyl-5-N-quinolin-8-yl-1,2,4-triazine-3,5-diamine
CID 112955289
6-N-benzyl-4-N-(1,1-dioxothiolan-3-yl)pyrimidine-4,6-diamine
CID 112858744
6-N-(4-chloro-2-methoxy-5-methylphenyl)-4-N-(1,1-dioxothiolan-3-yl)pyrimidine-4,6-diamine
CID 112862041
1-N-(1,1-dioxothiolan-3-yl)-1-N'-quinolin-8-ylcyclopropane-1,1-dicarboxamide
CID 108978009
4-N-quinolin-8-yl-6-N-[2-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine
CID 112866573

Frequently Asked Questions

What is the IUPAC name of 4-N-(1,1-dioxothiolan-3-yl)-6-N-quinolin-8-ylpyrimidine-4,6-diamine?
The IUPAC name of 4-N-(1,1-dioxothiolan-3-yl)-6-N-quinolin-8-ylpyrimidine-4,6-diamine (CID 112862028) is 4-N-(1,1-dioxothiolan-3-yl)-6-N-quinolin-8-ylpyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-(1,1-dioxothiolan-3-yl)-6-N-quinolin-8-ylpyrimidine-4,6-diamine?
The canonical SMILES for 4-N-(1,1-dioxothiolan-3-yl)-6-N-quinolin-8-ylpyrimidine-4,6-diamine is O=S1(=O)CCC(Nc2cc(Nc3cccc4cccnc34)ncn2)C1.
What is the InChIKey of 4-N-(1,1-dioxothiolan-3-yl)-6-N-quinolin-8-ylpyrimidine-4,6-diamine?
The InChIKey is LSIUSIKRBLWGIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5O2S/c23-25(24)8-6-13(10-25)21-15-9-16(20-11-19-15)22-14-5-1-3-12-4-2-7-18-17(12)14/h1-5,7,9,11,13H,6,8,10H2,(H2,19,20,21,22).
What are the key properties of 4-N-(1,1-dioxothiolan-3-yl)-6-N-quinolin-8-ylpyrimidine-4,6-diamine?
4-N-(1,1-dioxothiolan-3-yl)-6-N-quinolin-8-ylpyrimidine-4,6-diamine has a molecular weight of 355.42 g/mol, XLogP of 2.37, 4 rotatable bonds, 2 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-quinolin-8-ylpyrimidine-4,6-diamine is sourced from PubChem (CID 112862028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).