2-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)amino]ethyl carbamate

C8H11ClN4O2S — CID 83204103

IUPAC2-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)amino]ethyl carbamate
SMILESCSc1nc(Cl)cc(NCCOC(N)=O)n1
InChIInChI=1S/C8H11ClN4O2S/c1-16-8-12-5(9)4-6(13-8)11-2-3-15-7(10)14/h4H,2-3H2,1H3,(H2,10,14)(H,11,12,13)
InChIKeyXEPQNALEMBLZNC-UHFFFAOYSA-N
MW262.72 g/mol
LogP1.36
Rot. Bonds5

About 2-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)amino]ethyl carbamate

2-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)amino]ethyl carbamate (PubChem CID 83204103) has the molecular formula C8H11ClN4O2S and a molecular weight of 262.72 g/mol. Its IUPAC name is 2-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)amino]ethyl carbamate.

Molecular Properties

Compound Name2-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)amino]ethyl carbamate
PubChem CID83204103
Molecular FormulaC8H11ClN4O2S
Molecular Weight262.72 g/mol
Exact Mass262.03
IUPAC Name2-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)amino]ethyl carbamate
SMILESCSc1nc(Cl)cc(NCCOC(N)=O)n1
InChIInChI=1S/C8H11ClN4O2S/c1-16-8-12-5(9)4-6(13-8)11-2-3-15-7(10)14/h4H,2-3H2,1H3,(H2,10,14)(H,11,12,13)
InChIKeyXEPQNALEMBLZNC-UHFFFAOYSA-N
XLogP1.36
TPSA90.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.72
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)amino]propanamide
CID 80545317
2-[(6-chloro-2-methylpyrimidin-4-yl)amino]ethyl carbamate
CID 83203473
N-[2-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)amino]ethyl]methanesulfonamide
CID 80545291
3-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)amino]-N-cyclopropylpropanamide
CID 80545671
6-chloro-N-(2-cyclopropylethyl)-2-methylsulfanylpyrimidin-4-amine
CID 80547230
1-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)amino]-3-methoxypropan-2-ol
CID 80547085
3-[2-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)amino]ethylsulfanyl]propan-1-ol
CID 106311324
6-chloro-2-methylsulfanyl-N-(2-phenylethyl)pyrimidin-4-amine
CID 71671580
5-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)amino]-2-methylpentan-1-ol
CID 106162555
[2-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)amino]acetyl] 2,2,2-trifluoroacetate
CID 10019488
(6-chloro-2-methylsulfanylpyrimidin-4-yl)thiourea
CID 4275900
methyl 3-[(6-amino-2-methylsulfanylpyrimidin-4-yl)amino]propanoate
CID 80798638

Frequently Asked Questions

What is the IUPAC name of 2-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)amino]ethyl carbamate?
The IUPAC name of 2-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)amino]ethyl carbamate (CID 83204103) is 2-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)amino]ethyl carbamate.
What is the SMILES notation for 2-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)amino]ethyl carbamate?
The canonical SMILES for 2-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)amino]ethyl carbamate is CSc1nc(Cl)cc(NCCOC(N)=O)n1.
What is the InChIKey of 2-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)amino]ethyl carbamate?
The InChIKey is XEPQNALEMBLZNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11ClN4O2S/c1-16-8-12-5(9)4-6(13-8)11-2-3-15-7(10)14/h4H,2-3H2,1H3,(H2,10,14)(H,11,12,13).
What are the key properties of 2-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)amino]ethyl carbamate?
2-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)amino]ethyl carbamate has a molecular weight of 262.72 g/mol, XLogP of 1.36, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)amino]ethyl carbamate is sourced from PubChem (CID 83204103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).