4-N-[3-(dimethylamino)propyl]-2-N-(1,1-dioxothiolan-3-yl)-2-N,6-dimethylpyrimidine-2,4-diamine

C15H27N5O2S — CID 112913456

IUPAC4-N-[3-(dimethylamino)propyl]-2-N-(1,1-dioxothiolan-3-yl)-2-N,6-dimethylpyrimidine-2,4-diamine
SMILESCc1cc(NCCCN(C)C)nc(N(C)C2CCS(=O)(=O)C2)n1
InChIInChI=1S/C15H27N5O2S/c1-12-10-14(16-7-5-8-19(2)3)18-15(17-12)20(4)13-6-9-23(21,22)11-13/h10,13H,5-9,11H2,1-4H3,(H,16,17,18)
InChIKeyCWRASGUPJGNPQI-UHFFFAOYSA-N
MW341.48 g/mol
LogP0.77
Rot. Bonds7

About 4-N-[3-(dimethylamino)propyl]-2-N-(1,1-dioxothiolan-3-yl)-2-N,6-dimethylpyrimidine-2,4-diamine

4-N-[3-(dimethylamino)propyl]-2-N-(1,1-dioxothiolan-3-yl)-2-N,6-dimethylpyrimidine-2,4-diamine (PubChem CID 112913456) has the molecular formula C15H27N5O2S and a molecular weight of 341.48 g/mol. Its IUPAC name is 4-N-[3-(dimethylamino)propyl]-2-N-(1,1-dioxothiolan-3-yl)-2-N,6-dimethylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-[3-(dimethylamino)propyl]-2-N-(1,1-dioxothiolan-3-yl)-2-N,6-dimethylpyrimidine-2,4-diamine
PubChem CID112913456
Molecular FormulaC15H27N5O2S
Molecular Weight341.48 g/mol
Exact Mass341.19
IUPAC Name4-N-[3-(dimethylamino)propyl]-2-N-(1,1-dioxothiolan-3-yl)-2-N,6-dimethylpyrimidine-2,4-diamine
SMILESCc1cc(NCCCN(C)C)nc(N(C)C2CCS(=O)(=O)C2)n1
InChIInChI=1S/C15H27N5O2S/c1-12-10-14(16-7-5-8-19(2)3)18-15(17-12)20(4)13-6-9-23(21,22)11-13/h10,13H,5-9,11H2,1-4H3,(H,16,17,18)
InChIKeyCWRASGUPJGNPQI-UHFFFAOYSA-N
XLogP0.77
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.48
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-N-[3-(dimethylamino)propyl]-2-N-(1,1-dioxothiolan-3-yl)-2-N,6-dimethylpyrimidine-2,4-diamine with MolForge

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Related Compounds

6-N-[3-(dimethylamino)propyl]-4-N-(1,1-dioxothiolan-3-yl)-4-N,2-dimethylpyrimidine-4,6-diamine
CID 112870544
4-N-[2-(3-chlorophenyl)ethyl]-2-N-(1,1-dioxothiolan-3-yl)-2-N,6-dimethylpyrimidine-2,4-diamine
CID 112922013
2-N,4-N-bis(1,1-dioxothiolan-3-yl)-2-N,4-N,6-trimethylpyrimidine-2,4-diamine
CID 112921910
2-[(1,1-dioxothiolan-3-yl)-methylamino]-6-methyl-N-propylpyrimidine-4-carboxamide
CID 109319105
2-N-(1,1-dioxothiolan-3-yl)-2-N,6-dimethyl-4-N-(5-methyl-1,2-oxazol-3-yl)pyrimidine-2,4-diamine
CID 112922084
6-N-butyl-4-N-(1,1-dioxothiolan-3-yl)-4-N,2-dimethylpyrimidine-4,6-diamine
CID 112867879
2-[(1,1-dioxothiolan-3-yl)-methylamino]-6-methyl-N-(3-methylbutyl)pyrimidine-4-carboxamide
CID 109331426
6-[3-(dimethylamino)propylamino]-N-(1,1-dioxothiolan-3-yl)-N-methylpyrimidine-4-carboxamide
CID 109344716
2-[(1,1-dioxothiolan-3-yl)-methylamino]-6-methyl-N,N-dipropylpyrimidine-4-carboxamide
CID 109331431
N-cycloheptyl-2-[(1,1-dioxothiolan-3-yl)-methylamino]-6-methylpyrimidine-4-carboxamide
CID 109331425
6-N-[3-(dimethylamino)propyl]-4-N-(1,1-dioxothiolan-3-yl)-4-N-ethylpyrimidine-4,6-diamine
CID 112857759
2-[(1,1-dioxothiolan-3-yl)-methylamino]-6-methylpyrimidine-4-carbothioamide
CID 107546694

Frequently Asked Questions

What is the IUPAC name of 4-N-[3-(dimethylamino)propyl]-2-N-(1,1-dioxothiolan-3-yl)-2-N,6-dimethylpyrimidine-2,4-diamine?
The IUPAC name of 4-N-[3-(dimethylamino)propyl]-2-N-(1,1-dioxothiolan-3-yl)-2-N,6-dimethylpyrimidine-2,4-diamine (CID 112913456) is 4-N-[3-(dimethylamino)propyl]-2-N-(1,1-dioxothiolan-3-yl)-2-N,6-dimethylpyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-[3-(dimethylamino)propyl]-2-N-(1,1-dioxothiolan-3-yl)-2-N,6-dimethylpyrimidine-2,4-diamine?
The canonical SMILES for 4-N-[3-(dimethylamino)propyl]-2-N-(1,1-dioxothiolan-3-yl)-2-N,6-dimethylpyrimidine-2,4-diamine is Cc1cc(NCCCN(C)C)nc(N(C)C2CCS(=O)(=O)C2)n1.
What is the InChIKey of 4-N-[3-(dimethylamino)propyl]-2-N-(1,1-dioxothiolan-3-yl)-2-N,6-dimethylpyrimidine-2,4-diamine?
The InChIKey is CWRASGUPJGNPQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N5O2S/c1-12-10-14(16-7-5-8-19(2)3)18-15(17-12)20(4)13-6-9-23(21,22)11-13/h10,13H,5-9,11H2,1-4H3,(H,16,17,18).
What are the key properties of 4-N-[3-(dimethylamino)propyl]-2-N-(1,1-dioxothiolan-3-yl)-2-N,6-dimethylpyrimidine-2,4-diamine?
4-N-[3-(dimethylamino)propyl]-2-N-(1,1-dioxothiolan-3-yl)-2-N,6-dimethylpyrimidine-2,4-diamine has a molecular weight of 341.48 g/mol, XLogP of 0.77, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[3-(dimethylamino)propyl]-2-N-(1,1-dioxothiolan-3-yl)-2-N,6-dimethylpyrimidine-2,4-diamine is sourced from PubChem (CID 112913456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).