6-chloro-4-N-[(1,1-dioxothiolan-2-yl)methyl]pyrimidine-4,5-diamine

C9H13ClN4O2S — CID 81039361

IUPAC6-chloro-4-N-[(1,1-dioxothiolan-2-yl)methyl]pyrimidine-4,5-diamine
SMILESNc1c(Cl)ncnc1NCC1CCCS1(=O)=O
InChIInChI=1S/C9H13ClN4O2S/c10-8-7(11)9(14-5-13-8)12-4-6-2-1-3-17(6,15)16/h5-6H,1-4,11H2,(H,12,13,14)
InChIKeyKVABALVPFBTAIM-UHFFFAOYSA-N
MW276.75 g/mol
LogP0.70
Rot. Bonds3

About 6-chloro-4-N-[(1,1-dioxothiolan-2-yl)methyl]pyrimidine-4,5-diamine

6-chloro-4-N-[(1,1-dioxothiolan-2-yl)methyl]pyrimidine-4,5-diamine (PubChem CID 81039361) has the molecular formula C9H13ClN4O2S and a molecular weight of 276.75 g/mol. Its IUPAC name is 6-chloro-4-N-[(1,1-dioxothiolan-2-yl)methyl]pyrimidine-4,5-diamine.

Molecular Properties

Compound Name6-chloro-4-N-[(1,1-dioxothiolan-2-yl)methyl]pyrimidine-4,5-diamine
PubChem CID81039361
Molecular FormulaC9H13ClN4O2S
Molecular Weight276.75 g/mol
Exact Mass276.04
IUPAC Name6-chloro-4-N-[(1,1-dioxothiolan-2-yl)methyl]pyrimidine-4,5-diamine
SMILESNc1c(Cl)ncnc1NCC1CCCS1(=O)=O
InChIInChI=1S/C9H13ClN4O2S/c10-8-7(11)9(14-5-13-8)12-4-6-2-1-3-17(6,15)16/h5-6H,1-4,11H2,(H,12,13,14)
InChIKeyKVABALVPFBTAIM-UHFFFAOYSA-N
XLogP0.70
TPSA97.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
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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Related Compounds

6-chloro-N-[(1,1-dioxothiolan-2-yl)methyl]-5-propylpyrimidin-4-amine
CID 81040903
N-[(1,1-dioxothiolan-2-yl)methyl]-6-hydrazinylpyrimidin-4-amine
CID 81047067
2-chloro-N-[(1,1-dioxothiolan-2-yl)methyl]-5-fluoropyrimidin-4-amine
CID 81039975
2-tert-butyl-6-chloro-N-[(1,1-dioxothiolan-2-yl)methyl]-5-methylpyrimidin-4-amine
CID 81042385
2-chloro-N-[(1,1-dioxothiolan-2-yl)methyl]-5-nitropyrimidin-4-amine
CID 114043375
2-chloro-N-[(1,1-dioxothiolan-2-yl)methyl]pyridin-4-amine
CID 103780257
6-chloro-4-N-[(1,4-dimethylpiperazin-2-yl)methyl]pyrimidine-4,5-diamine
CID 63897975
4-N-[(1,1-dioxothiolan-2-yl)methyl]pyrimidine-2,4,6-triamine
CID 81046481
N-[(1,1-dioxothiolan-2-yl)methyl]-6-hydrazinyl-2,5-dimethylpyrimidin-4-amine
CID 81046988
N-[(1,1-dioxothiolan-2-yl)methyl]-6-piperidin-1-ylpyrimidin-4-amine
CID 127494212
N-[(1,1-dioxothiolan-2-yl)methyl]pyridin-2-amine
CID 81040808
4-N-[(1,1-dioxothiolan-2-yl)methyl]benzene-1,2,4-triamine
CID 106751026

Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-N-[(1,1-dioxothiolan-2-yl)methyl]pyrimidine-4,5-diamine?
The IUPAC name of 6-chloro-4-N-[(1,1-dioxothiolan-2-yl)methyl]pyrimidine-4,5-diamine (CID 81039361) is 6-chloro-4-N-[(1,1-dioxothiolan-2-yl)methyl]pyrimidine-4,5-diamine.
What is the SMILES notation for 6-chloro-4-N-[(1,1-dioxothiolan-2-yl)methyl]pyrimidine-4,5-diamine?
The canonical SMILES for 6-chloro-4-N-[(1,1-dioxothiolan-2-yl)methyl]pyrimidine-4,5-diamine is Nc1c(Cl)ncnc1NCC1CCCS1(=O)=O.
What is the InChIKey of 6-chloro-4-N-[(1,1-dioxothiolan-2-yl)methyl]pyrimidine-4,5-diamine?
The InChIKey is KVABALVPFBTAIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClN4O2S/c10-8-7(11)9(14-5-13-8)12-4-6-2-1-3-17(6,15)16/h5-6H,1-4,11H2,(H,12,13,14).
What are the key properties of 6-chloro-4-N-[(1,1-dioxothiolan-2-yl)methyl]pyrimidine-4,5-diamine?
6-chloro-4-N-[(1,1-dioxothiolan-2-yl)methyl]pyrimidine-4,5-diamine has a molecular weight of 276.75 g/mol, XLogP of 0.70, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-N-[(1,1-dioxothiolan-2-yl)methyl]pyrimidine-4,5-diamine is sourced from PubChem (CID 81039361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).