6-N-[4-(dimethylamino)phenyl]-4-N-(1,1-dioxothiolan-3-yl)pyrimidine-4,6-diamine

C16H21N5O2S — CID 112862012

IUPAC6-N-[4-(dimethylamino)phenyl]-4-N-(1,1-dioxothiolan-3-yl)pyrimidine-4,6-diamine
SMILESCN(C)c1ccc(Nc2cc(NC3CCS(=O)(=O)C3)ncn2)cc1
InChIInChI=1S/C16H21N5O2S/c1-21(2)14-5-3-12(4-6-14)19-15-9-16(18-11-17-15)20-13-7-8-24(22,23)10-13/h3-6,9,11,13H,7-8,10H2,1-2H3,(H2,17,18,19,20)
InChIKeyPGXDNOSWQAWPES-UHFFFAOYSA-N
MW347.44 g/mol
LogP1.89
Rot. Bonds5

About 6-N-[4-(dimethylamino)phenyl]-4-N-(1,1-dioxothiolan-3-yl)pyrimidine-4,6-diamine

6-N-[4-(dimethylamino)phenyl]-4-N-(1,1-dioxothiolan-3-yl)pyrimidine-4,6-diamine (PubChem CID 112862012) has the molecular formula C16H21N5O2S and a molecular weight of 347.44 g/mol. Its IUPAC name is 6-N-[4-(dimethylamino)phenyl]-4-N-(1,1-dioxothiolan-3-yl)pyrimidine-4,6-diamine.

Molecular Properties

Compound Name6-N-[4-(dimethylamino)phenyl]-4-N-(1,1-dioxothiolan-3-yl)pyrimidine-4,6-diamine
PubChem CID112862012
Molecular FormulaC16H21N5O2S
Molecular Weight347.44 g/mol
Exact Mass347.14
IUPAC Name6-N-[4-(dimethylamino)phenyl]-4-N-(1,1-dioxothiolan-3-yl)pyrimidine-4,6-diamine
SMILESCN(C)c1ccc(Nc2cc(NC3CCS(=O)(=O)C3)ncn2)cc1
InChIInChI=1S/C16H21N5O2S/c1-21(2)14-5-3-12(4-6-14)19-15-9-16(18-11-17-15)20-13-7-8-24(22,23)10-13/h3-6,9,11,13H,7-8,10H2,1-2H3,(H2,17,18,19,20)
InChIKeyPGXDNOSWQAWPES-UHFFFAOYSA-N
XLogP1.89
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

4-N-(1,1-dioxothiolan-3-yl)-6-N-(4-propan-2-ylphenyl)pyrimidine-4,6-diamine
CID 112861969
2-N-[4-(dimethylamino)phenyl]-4-N-(1,1-dioxothiolan-3-yl)-6-methylpyrimidine-2,4-diamine
CID 112921770
2-N-[4-(dimethylamino)phenyl]-4-N-(1,1-dioxothiolan-3-yl)pyrimidine-2,4-diamine
CID 112895914
3-N-[4-(dimethylamino)phenyl]-5-N-(1,1-dioxothiolan-3-yl)-1,2,4-triazine-3,5-diamine
CID 112954913
6-N-(1,1-dioxothiolan-3-yl)-4-N-methyl-4-N-phenylpyrimidine-4,6-diamine
CID 112861955
N-(1,1-dioxothiolan-3-yl)-6-hydrazinylpyrimidin-4-amine
CID 80932975
6-N-[2-(dimethylamino)ethyl]-4-N-(1,1-dioxothiolan-3-yl)pyrimidine-4,6-diamine
CID 112857401
6-N-(2-bromo-4-methylphenyl)-4-N-(1,1-dioxothiolan-3-yl)pyrimidine-4,6-diamine
CID 112862022
4-N-[4-(dimethylamino)phenyl]-6-N-phenylpyrimidine-4,6-diamine
CID 112864777
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-(4-tert-butylphenyl)-4-N-(1,1-dioxothiolan-3-yl)-4-N-methylpyrimidine-4,6-diamine
CID 112862100

Frequently Asked Questions

What is the IUPAC name of 6-N-[4-(dimethylamino)phenyl]-4-N-(1,1-dioxothiolan-3-yl)pyrimidine-4,6-diamine?
The IUPAC name of 6-N-[4-(dimethylamino)phenyl]-4-N-(1,1-dioxothiolan-3-yl)pyrimidine-4,6-diamine (CID 112862012) is 6-N-[4-(dimethylamino)phenyl]-4-N-(1,1-dioxothiolan-3-yl)pyrimidine-4,6-diamine.
What is the SMILES notation for 6-N-[4-(dimethylamino)phenyl]-4-N-(1,1-dioxothiolan-3-yl)pyrimidine-4,6-diamine?
The canonical SMILES for 6-N-[4-(dimethylamino)phenyl]-4-N-(1,1-dioxothiolan-3-yl)pyrimidine-4,6-diamine is CN(C)c1ccc(Nc2cc(NC3CCS(=O)(=O)C3)ncn2)cc1.
What is the InChIKey of 6-N-[4-(dimethylamino)phenyl]-4-N-(1,1-dioxothiolan-3-yl)pyrimidine-4,6-diamine?
The InChIKey is PGXDNOSWQAWPES-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O2S/c1-21(2)14-5-3-12(4-6-14)19-15-9-16(18-11-17-15)20-13-7-8-24(22,23)10-13/h3-6,9,11,13H,7-8,10H2,1-2H3,(H2,17,18,19,20).
What are the key properties of 6-N-[4-(dimethylamino)phenyl]-4-N-(1,1-dioxothiolan-3-yl)pyrimidine-4,6-diamine?
6-N-[4-(dimethylamino)phenyl]-4-N-(1,1-dioxothiolan-3-yl)pyrimidine-4,6-diamine has a molecular weight of 347.44 g/mol, XLogP of 1.89, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-[4-(dimethylamino)phenyl]-4-N-(1,1-dioxothiolan-3-yl)pyrimidine-4,6-diamine is sourced from PubChem (CID 112862012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).