4-N-(1,1-dioxothiolan-3-yl)-2-N-(oxolan-2-ylmethyl)pyrimidine-2,4-diamine

C13H20N4O3S — CID 112886873

IUPAC4-N-(1,1-dioxothiolan-3-yl)-2-N-(oxolan-2-ylmethyl)pyrimidine-2,4-diamine
SMILESO=S1(=O)CCC(Nc2ccnc(NCC3CCCO3)n2)C1
InChIInChI=1S/C13H20N4O3S/c18-21(19)7-4-10(9-21)16-12-3-5-14-13(17-12)15-8-11-2-1-6-20-11/h3,5,10-11H,1-2,4,6-9H2,(H2,14,15,16,17)
InChIKeyXENPWIMLSYOGDE-UHFFFAOYSA-N
MW312.40 g/mol
LogP0.67
Rot. Bonds5

About 4-N-(1,1-dioxothiolan-3-yl)-2-N-(oxolan-2-ylmethyl)pyrimidine-2,4-diamine

4-N-(1,1-dioxothiolan-3-yl)-2-N-(oxolan-2-ylmethyl)pyrimidine-2,4-diamine (PubChem CID 112886873) has the molecular formula C13H20N4O3S and a molecular weight of 312.40 g/mol. Its IUPAC name is 4-N-(1,1-dioxothiolan-3-yl)-2-N-(oxolan-2-ylmethyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(1,1-dioxothiolan-3-yl)-2-N-(oxolan-2-ylmethyl)pyrimidine-2,4-diamine
PubChem CID112886873
Molecular FormulaC13H20N4O3S
Molecular Weight312.40 g/mol
Exact Mass312.13
IUPAC Name4-N-(1,1-dioxothiolan-3-yl)-2-N-(oxolan-2-ylmethyl)pyrimidine-2,4-diamine
SMILESO=S1(=O)CCC(Nc2ccnc(NCC3CCCO3)n2)C1
InChIInChI=1S/C13H20N4O3S/c18-21(19)7-4-10(9-21)16-12-3-5-14-13(17-12)15-8-11-2-1-6-20-11/h3,5,10-11H,1-2,4,6-9H2,(H2,14,15,16,17)
InChIKeyXENPWIMLSYOGDE-UHFFFAOYSA-N
XLogP0.67
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.40
LogP ≤ 50.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-N-(1,1-dioxothiolan-3-yl)-2-N-(oxolan-2-ylmethyl)pyrimidine-2,4-diamine with MolForge

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Related Compounds

2-N-[(3R)-1,1-dioxothiolan-3-yl]-4-N-[(3R)-oxan-3-yl]pyrimidine-2,4-diamine
CID 129333489
2-N-[(3S)-1,1-dioxothiolan-3-yl]-4-N-[(3S)-oxan-3-yl]pyrimidine-2,4-diamine
CID 129333491
2-N-cyclohexyl-4-N-(oxolan-2-ylmethyl)pyrimidine-2,4-diamine
CID 112884929
2-N-[2-(dimethylamino)ethyl]-4-N-(1,1-dioxothiolan-3-yl)pyrimidine-2,4-diamine
CID 112887148
4-N-(1,1-dioxothiolan-3-yl)-2-N-(pyridin-2-ylmethyl)pyrimidine-2,4-diamine
CID 112893300
N-(1,1-dioxothiolan-3-yl)-N-methyl-2-(oxolan-2-ylmethylamino)pyrimidine-4-carboxamide
CID 109300733
2-N-[3-(dimethylamino)propyl]-4-N-(1,1-dioxothiolan-3-yl)pyrimidine-2,4-diamine
CID 112887759
2-N-[2-(4-chlorophenyl)ethyl]-4-N-(1,1-dioxothiolan-3-yl)pyrimidine-2,4-diamine
CID 112895827
4-N-(1,1-dioxothian-3-yl)-2-N-methylpyrimidine-2,4-diamine
CID 80839228
4-N-[2-(dimethylamino)ethyl]-2-N-(oxolan-2-ylmethyl)pyrimidine-2,4-diamine
CID 112886841
2-N-(2-methoxyethyl)-4-N-(oxolan-2-ylmethyl)pyrimidine-2,4-diamine
CID 112885846
1,1-dioxo-N-(oxolan-2-ylmethyl)thiolan-3-amine;hydrochloride
CID 2980201

Frequently Asked Questions

What is the IUPAC name of 4-N-(1,1-dioxothiolan-3-yl)-2-N-(oxolan-2-ylmethyl)pyrimidine-2,4-diamine?
The IUPAC name of 4-N-(1,1-dioxothiolan-3-yl)-2-N-(oxolan-2-ylmethyl)pyrimidine-2,4-diamine (CID 112886873) is 4-N-(1,1-dioxothiolan-3-yl)-2-N-(oxolan-2-ylmethyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(1,1-dioxothiolan-3-yl)-2-N-(oxolan-2-ylmethyl)pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(1,1-dioxothiolan-3-yl)-2-N-(oxolan-2-ylmethyl)pyrimidine-2,4-diamine is O=S1(=O)CCC(Nc2ccnc(NCC3CCCO3)n2)C1.
What is the InChIKey of 4-N-(1,1-dioxothiolan-3-yl)-2-N-(oxolan-2-ylmethyl)pyrimidine-2,4-diamine?
The InChIKey is XENPWIMLSYOGDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O3S/c18-21(19)7-4-10(9-21)16-12-3-5-14-13(17-12)15-8-11-2-1-6-20-11/h3,5,10-11H,1-2,4,6-9H2,(H2,14,15,16,17).
What are the key properties of 4-N-(1,1-dioxothiolan-3-yl)-2-N-(oxolan-2-ylmethyl)pyrimidine-2,4-diamine?
4-N-(1,1-dioxothiolan-3-yl)-2-N-(oxolan-2-ylmethyl)pyrimidine-2,4-diamine has a molecular weight of 312.40 g/mol, XLogP of 0.67, 5 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)-2-N-(oxolan-2-ylmethyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 112886873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).