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

C9H13ClN4O2S — CID 114043626

IUPAC2-chloro-4-N-(1,1-dioxothiolan-3-yl)-4-N-methylpyrimidine-4,5-diamine
SMILESCN(c1nc(Cl)ncc1N)C1CCS(=O)(=O)C1
InChIInChI=1S/C9H13ClN4O2S/c1-14(6-2-3-17(15,16)5-6)8-7(11)4-12-9(10)13-8/h4,6H,2-3,5,11H2,1H3
InChIKeyMDSYDVDREGOBQI-UHFFFAOYSA-N
MW276.75 g/mol
LogP0.34
Rot. Bonds2

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

2-chloro-4-N-(1,1-dioxothiolan-3-yl)-4-N-methylpyrimidine-4,5-diamine (PubChem CID 114043626) has the molecular formula C9H13ClN4O2S and a molecular weight of 276.75 g/mol. Its IUPAC name is 2-chloro-4-N-(1,1-dioxothiolan-3-yl)-4-N-methylpyrimidine-4,5-diamine.

Molecular Properties

Compound Name2-chloro-4-N-(1,1-dioxothiolan-3-yl)-4-N-methylpyrimidine-4,5-diamine
PubChem CID114043626
Molecular FormulaC9H13ClN4O2S
Molecular Weight276.75 g/mol
Exact Mass276.04
IUPAC Name2-chloro-4-N-(1,1-dioxothiolan-3-yl)-4-N-methylpyrimidine-4,5-diamine
SMILESCN(c1nc(Cl)ncc1N)C1CCS(=O)(=O)C1
InChIInChI=1S/C9H13ClN4O2S/c1-14(6-2-3-17(15,16)5-6)8-7(11)4-12-9(10)13-8/h4,6H,2-3,5,11H2,1H3
InChIKeyMDSYDVDREGOBQI-UHFFFAOYSA-N
XLogP0.34
TPSA89.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.75
LogP ≤ 50.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[(4aR*,7aS*)-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]-N-ethyl-N-methylpyrimidin-2-amine
CID 70740748
2-chloro-N-(1,1-dioxothiolan-3-yl)-5-nitropyrimidin-4-amine
CID 108131493
2-chloro-N-(3-methyl-1,1-dioxothiolan-3-yl)-5-nitropyrimidin-4-amine
CID 114043252
2-chloro-N-(1,1-dioxothiolan-3-yl)-N-(2-methylpropyl)-5-nitropyrimidin-4-amine
CID 178297598
2-chloro-N-(2,2-dimethylpropyl)-N-(1,1-dioxothiolan-3-yl)-5-nitropyrimidin-4-amine
CID 178300321
N-[2-(Dimethylamino)pyrimidin-5-YL]propane-1-sulfonamide
CID 71790166
N-(2-(pyrrolidin-1-yl)pyrimidin-5-yl)methanesulfonamide
CID 71790180
N-(2-methoxy-4-(pyrrolidin-1-yl)pyrimidin-5-yl)methanesulfonamide
CID 71807648
N-(4-(dimethylamino)-2-(piperidin-1-yl)pyrimidin-5-yl)butane-1-sulfonamide
CID 76148106
N-[2-(dimethylamino)pyrimidin-5-yl]-4,4,4-trifluorobutane-1-sulfonamide
CID 121536738
4-[(4aR*,7aS*)-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]-N,N-dimethylpyrimidin-2-amine
CID 133126299
4-[(4aR*,7aS*)-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]-N-methyl-N-propylpyrimidin-2-amine
CID 133135411

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-N-(1,1-dioxothiolan-3-yl)-4-N-methylpyrimidine-4,5-diamine?
The IUPAC name of 2-chloro-4-N-(1,1-dioxothiolan-3-yl)-4-N-methylpyrimidine-4,5-diamine (CID 114043626) is 2-chloro-4-N-(1,1-dioxothiolan-3-yl)-4-N-methylpyrimidine-4,5-diamine.
What is the SMILES notation for 2-chloro-4-N-(1,1-dioxothiolan-3-yl)-4-N-methylpyrimidine-4,5-diamine?
The canonical SMILES for 2-chloro-4-N-(1,1-dioxothiolan-3-yl)-4-N-methylpyrimidine-4,5-diamine is CN(c1nc(Cl)ncc1N)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-chloro-4-N-(1,1-dioxothiolan-3-yl)-4-N-methylpyrimidine-4,5-diamine?
The InChIKey is MDSYDVDREGOBQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClN4O2S/c1-14(6-2-3-17(15,16)5-6)8-7(11)4-12-9(10)13-8/h4,6H,2-3,5,11H2,1H3.
What are the key properties of 2-chloro-4-N-(1,1-dioxothiolan-3-yl)-4-N-methylpyrimidine-4,5-diamine?
2-chloro-4-N-(1,1-dioxothiolan-3-yl)-4-N-methylpyrimidine-4,5-diamine has a molecular weight of 276.75 g/mol, XLogP of 0.34, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-N-(1,1-dioxothiolan-3-yl)-4-N-methylpyrimidine-4,5-diamine is sourced from PubChem (CID 114043626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).