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

C13H23N5O2S — CID 112887759

IUPAC2-N-[3-(dimethylamino)propyl]-4-N-(1,1-dioxothiolan-3-yl)pyrimidine-2,4-diamine
SMILESCN(C)CCCNc1nccc(NC2CCS(=O)(=O)C2)n1
InChIInChI=1S/C13H23N5O2S/c1-18(2)8-3-6-14-13-15-7-4-12(17-13)16-11-5-9-21(19,20)10-11/h4,7,11H,3,5-6,8-10H2,1-2H3,(H2,14,15,16,17)
InChIKeyGBUNOLUQNFHYEK-UHFFFAOYSA-N
MW313.43 g/mol
LogP0.44
Rot. Bonds7

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

2-N-[3-(dimethylamino)propyl]-4-N-(1,1-dioxothiolan-3-yl)pyrimidine-2,4-diamine (PubChem CID 112887759) has the molecular formula C13H23N5O2S and a molecular weight of 313.43 g/mol. Its IUPAC name is 2-N-[3-(dimethylamino)propyl]-4-N-(1,1-dioxothiolan-3-yl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-[3-(dimethylamino)propyl]-4-N-(1,1-dioxothiolan-3-yl)pyrimidine-2,4-diamine
PubChem CID112887759
Molecular FormulaC13H23N5O2S
Molecular Weight313.43 g/mol
Exact Mass313.16
IUPAC Name2-N-[3-(dimethylamino)propyl]-4-N-(1,1-dioxothiolan-3-yl)pyrimidine-2,4-diamine
SMILESCN(C)CCCNc1nccc(NC2CCS(=O)(=O)C2)n1
InChIInChI=1S/C13H23N5O2S/c1-18(2)8-3-6-14-13-15-7-4-12(17-13)16-11-5-9-21(19,20)10-11/h4,7,11H,3,5-6,8-10H2,1-2H3,(H2,14,15,16,17)
InChIKeyGBUNOLUQNFHYEK-UHFFFAOYSA-N
XLogP0.44
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.43
LogP ≤ 50.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-N-[2-(dimethylamino)ethyl]-4-N-(1,1-dioxothiolan-3-yl)pyrimidine-2,4-diamine
CID 112887148
2-N-[2-(4-chlorophenyl)ethyl]-4-N-(1,1-dioxothiolan-3-yl)pyrimidine-2,4-diamine
CID 112895827
4-N-(1,1-dioxothiolan-3-yl)-2-N-(pyridin-2-ylmethyl)pyrimidine-2,4-diamine
CID 112893300
3-N-[2-(dimethylamino)ethyl]-5-N-(1,1-dioxothiolan-3-yl)-1,2,4-triazine-3,5-diamine
CID 112944923
2-N-[4-(dimethylamino)phenyl]-4-N-(1,1-dioxothiolan-3-yl)pyrimidine-2,4-diamine
CID 112895914
N-[2-(dimethylamino)ethyl]-2-[(1,1-dioxothiolan-3-yl)amino]pyrimidine-4-carboxamide
CID 109301260
4-N-(1,1-dioxothiolan-3-yl)-2-N-(oxolan-2-ylmethyl)pyrimidine-2,4-diamine
CID 112886873
4-N-(1,1-dioxothian-3-yl)-2-N-methylpyrimidine-2,4-diamine
CID 80839228
6-N-[2-(dimethylamino)ethyl]-4-N-(1,1-dioxothiolan-3-yl)pyrimidine-4,6-diamine
CID 112857401
2-N-[(3S)-1,1-dioxothiolan-3-yl]-4-N-[(3S)-oxan-3-yl]pyrimidine-2,4-diamine
CID 129333491
2-N-[(3R)-1,1-dioxothiolan-3-yl]-4-N-[(3R)-oxan-3-yl]pyrimidine-2,4-diamine
CID 129333489
N-cyclopropyl-2-[3-(dimethylamino)propylamino]pyrimidine-4-carboxamide
CID 109295730

Frequently Asked Questions

What is the IUPAC name of 2-N-[3-(dimethylamino)propyl]-4-N-(1,1-dioxothiolan-3-yl)pyrimidine-2,4-diamine?
The IUPAC name of 2-N-[3-(dimethylamino)propyl]-4-N-(1,1-dioxothiolan-3-yl)pyrimidine-2,4-diamine (CID 112887759) is 2-N-[3-(dimethylamino)propyl]-4-N-(1,1-dioxothiolan-3-yl)pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-[3-(dimethylamino)propyl]-4-N-(1,1-dioxothiolan-3-yl)pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-[3-(dimethylamino)propyl]-4-N-(1,1-dioxothiolan-3-yl)pyrimidine-2,4-diamine is CN(C)CCCNc1nccc(NC2CCS(=O)(=O)C2)n1.
What is the InChIKey of 2-N-[3-(dimethylamino)propyl]-4-N-(1,1-dioxothiolan-3-yl)pyrimidine-2,4-diamine?
The InChIKey is GBUNOLUQNFHYEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N5O2S/c1-18(2)8-3-6-14-13-15-7-4-12(17-13)16-11-5-9-21(19,20)10-11/h4,7,11H,3,5-6,8-10H2,1-2H3,(H2,14,15,16,17).
What are the key properties of 2-N-[3-(dimethylamino)propyl]-4-N-(1,1-dioxothiolan-3-yl)pyrimidine-2,4-diamine?
2-N-[3-(dimethylamino)propyl]-4-N-(1,1-dioxothiolan-3-yl)pyrimidine-2,4-diamine has a molecular weight of 313.43 g/mol, XLogP of 0.44, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[3-(dimethylamino)propyl]-4-N-(1,1-dioxothiolan-3-yl)pyrimidine-2,4-diamine is sourced from PubChem (CID 112887759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).