6-N-[3-(dimethylamino)propyl]-4-N-(1,1-dioxothiolan-3-yl)-4-N-ethylpyrimidine-4,6-diamine

C15H27N5O2S — CID 112857759

IUPAC6-N-[3-(dimethylamino)propyl]-4-N-(1,1-dioxothiolan-3-yl)-4-N-ethylpyrimidine-4,6-diamine
SMILESCCN(c1cc(NCCCN(C)C)ncn1)C1CCS(=O)(=O)C1
InChIInChI=1S/C15H27N5O2S/c1-4-20(13-6-9-23(21,22)11-13)15-10-14(17-12-18-15)16-7-5-8-19(2)3/h10,12-13H,4-9,11H2,1-3H3,(H,16,17,18)
InChIKeyCTESPOIOVYEUAH-UHFFFAOYSA-N
MW341.48 g/mol
LogP0.85
Rot. Bonds8

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

6-N-[3-(dimethylamino)propyl]-4-N-(1,1-dioxothiolan-3-yl)-4-N-ethylpyrimidine-4,6-diamine (PubChem CID 112857759) has the molecular formula C15H27N5O2S and a molecular weight of 341.48 g/mol. Its IUPAC name is 6-N-[3-(dimethylamino)propyl]-4-N-(1,1-dioxothiolan-3-yl)-4-N-ethylpyrimidine-4,6-diamine.

Molecular Properties

Compound Name6-N-[3-(dimethylamino)propyl]-4-N-(1,1-dioxothiolan-3-yl)-4-N-ethylpyrimidine-4,6-diamine
PubChem CID112857759
Molecular FormulaC15H27N5O2S
Molecular Weight341.48 g/mol
Exact Mass341.19
IUPAC Name6-N-[3-(dimethylamino)propyl]-4-N-(1,1-dioxothiolan-3-yl)-4-N-ethylpyrimidine-4,6-diamine
SMILESCCN(c1cc(NCCCN(C)C)ncn1)C1CCS(=O)(=O)C1
InChIInChI=1S/C15H27N5O2S/c1-4-20(13-6-9-23(21,22)11-13)15-10-14(17-12-18-15)16-7-5-8-19(2)3/h10,12-13H,4-9,11H2,1-3H3,(H,16,17,18)
InChIKeyCTESPOIOVYEUAH-UHFFFAOYSA-N
XLogP0.85
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.48
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

6-[3-(dimethylamino)propylamino]-N-(1,1-dioxothiolan-3-yl)-N-methylpyrimidine-4-carboxamide
CID 109344716
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
6-N-[3-(dimethylamino)propyl]-4-N-(1,1-dioxothiolan-3-yl)-4-N,2-dimethylpyrimidine-4,6-diamine
CID 112870544
4-N-(1,1-dioxothiolan-3-yl)-6-N-(4-ethoxyphenyl)-4-N-ethylpyrimidine-4,6-diamine
CID 112862817
4-N-(1,1-dioxothiolan-3-yl)-4-N-ethyl-6-N-(2-methoxyphenyl)pyrimidine-4,6-diamine
CID 112862813
4-N-(1,1-dioxothiolan-3-yl)-4-N-ethyl-6-N-(1-phenylethyl)pyrimidine-4,6-diamine
CID 112859308
6-N-(2-chloro-4,6-dimethylphenyl)-4-N-(1,1-dioxothiolan-3-yl)-4-N-ethylpyrimidine-4,6-diamine
CID 112862810
N-(1,1-dioxothiolan-3-yl)-N-ethyl-6-piperidin-1-ylpyrimidin-4-amine
CID 112856051
4-N-(1,1-dioxothiolan-3-yl)-4-N-ethyl-2-methyl-6-N-propylpyrimidine-4,6-diamine
CID 112867221
N-tert-butyl-6-[(1,1-dioxothiolan-3-yl)-ethylamino]pyrimidine-4-carboxamide
CID 109352639
6-N-[3-(dimethylamino)propyl]-4-N,4-N-dimethylpyrimidine-4,6-diamine
CID 122281911

Frequently Asked Questions

What is the IUPAC name of 6-N-[3-(dimethylamino)propyl]-4-N-(1,1-dioxothiolan-3-yl)-4-N-ethylpyrimidine-4,6-diamine?
The IUPAC name of 6-N-[3-(dimethylamino)propyl]-4-N-(1,1-dioxothiolan-3-yl)-4-N-ethylpyrimidine-4,6-diamine (CID 112857759) is 6-N-[3-(dimethylamino)propyl]-4-N-(1,1-dioxothiolan-3-yl)-4-N-ethylpyrimidine-4,6-diamine.
What is the SMILES notation for 6-N-[3-(dimethylamino)propyl]-4-N-(1,1-dioxothiolan-3-yl)-4-N-ethylpyrimidine-4,6-diamine?
The canonical SMILES for 6-N-[3-(dimethylamino)propyl]-4-N-(1,1-dioxothiolan-3-yl)-4-N-ethylpyrimidine-4,6-diamine is CCN(c1cc(NCCCN(C)C)ncn1)C1CCS(=O)(=O)C1.
What is the InChIKey of 6-N-[3-(dimethylamino)propyl]-4-N-(1,1-dioxothiolan-3-yl)-4-N-ethylpyrimidine-4,6-diamine?
The InChIKey is CTESPOIOVYEUAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N5O2S/c1-4-20(13-6-9-23(21,22)11-13)15-10-14(17-12-18-15)16-7-5-8-19(2)3/h10,12-13H,4-9,11H2,1-3H3,(H,16,17,18).
What are the key properties of 6-N-[3-(dimethylamino)propyl]-4-N-(1,1-dioxothiolan-3-yl)-4-N-ethylpyrimidine-4,6-diamine?
6-N-[3-(dimethylamino)propyl]-4-N-(1,1-dioxothiolan-3-yl)-4-N-ethylpyrimidine-4,6-diamine has a molecular weight of 341.48 g/mol, XLogP of 0.85, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-[3-(dimethylamino)propyl]-4-N-(1,1-dioxothiolan-3-yl)-4-N-ethylpyrimidine-4,6-diamine is sourced from PubChem (CID 112857759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).