2-chloro-4-N-(3-methyl-1,1-dioxothiolan-3-yl)pyrimidine-4,5-diamine

C9H13ClN4O2S — CID 114043744

IUPAC2-chloro-4-N-(3-methyl-1,1-dioxothiolan-3-yl)pyrimidine-4,5-diamine
SMILESCC1(Nc2nc(Cl)ncc2N)CCS(=O)(=O)C1
InChIInChI=1S/C9H13ClN4O2S/c1-9(2-3-17(15,16)5-9)14-7-6(11)4-12-8(10)13-7/h4H,2-3,5,11H2,1H3,(H,12,13,14)
InChIKeyIKCVNUYUTCWWOX-UHFFFAOYSA-N
MW276.75 g/mol
LogP0.70
Rot. Bonds2

About 2-chloro-4-N-(3-methyl-1,1-dioxothiolan-3-yl)pyrimidine-4,5-diamine

2-chloro-4-N-(3-methyl-1,1-dioxothiolan-3-yl)pyrimidine-4,5-diamine (PubChem CID 114043744) has the molecular formula C9H13ClN4O2S and a molecular weight of 276.75 g/mol. Its IUPAC name is 2-chloro-4-N-(3-methyl-1,1-dioxothiolan-3-yl)pyrimidine-4,5-diamine.

Molecular Properties

Compound Name2-chloro-4-N-(3-methyl-1,1-dioxothiolan-3-yl)pyrimidine-4,5-diamine
PubChem CID114043744
Molecular FormulaC9H13ClN4O2S
Molecular Weight276.75 g/mol
Exact Mass276.04
IUPAC Name2-chloro-4-N-(3-methyl-1,1-dioxothiolan-3-yl)pyrimidine-4,5-diamine
SMILESCC1(Nc2nc(Cl)ncc2N)CCS(=O)(=O)C1
InChIInChI=1S/C9H13ClN4O2S/c1-9(2-3-17(15,16)5-9)14-7-6(11)4-12-8(10)13-7/h4H,2-3,5,11H2,1H3,(H,12,13,14)
InChIKeyIKCVNUYUTCWWOX-UHFFFAOYSA-N
XLogP0.70
TPSA97.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.75
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-N-(3-methyl-1,1-dioxothiolan-3-yl)pyrimidine-4,5-diamine?
The IUPAC name of 2-chloro-4-N-(3-methyl-1,1-dioxothiolan-3-yl)pyrimidine-4,5-diamine (CID 114043744) is 2-chloro-4-N-(3-methyl-1,1-dioxothiolan-3-yl)pyrimidine-4,5-diamine.
What is the SMILES notation for 2-chloro-4-N-(3-methyl-1,1-dioxothiolan-3-yl)pyrimidine-4,5-diamine?
The canonical SMILES for 2-chloro-4-N-(3-methyl-1,1-dioxothiolan-3-yl)pyrimidine-4,5-diamine is CC1(Nc2nc(Cl)ncc2N)CCS(=O)(=O)C1.
What is the InChIKey of 2-chloro-4-N-(3-methyl-1,1-dioxothiolan-3-yl)pyrimidine-4,5-diamine?
The InChIKey is IKCVNUYUTCWWOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClN4O2S/c1-9(2-3-17(15,16)5-9)14-7-6(11)4-12-8(10)13-7/h4H,2-3,5,11H2,1H3,(H,12,13,14).
What are the key properties of 2-chloro-4-N-(3-methyl-1,1-dioxothiolan-3-yl)pyrimidine-4,5-diamine?
2-chloro-4-N-(3-methyl-1,1-dioxothiolan-3-yl)pyrimidine-4,5-diamine has a molecular weight of 276.75 g/mol, XLogP of 0.70, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-N-(3-methyl-1,1-dioxothiolan-3-yl)pyrimidine-4,5-diamine is sourced from PubChem (CID 114043744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).