4-chloro-2-(ethoxymethyl)-6-(4-methylpyrimidin-2-yl)sulfanylpyrimidine

C12H13ClN4OS — CID 113401104

IUPAC4-chloro-2-(ethoxymethyl)-6-(4-methylpyrimidin-2-yl)sulfanylpyrimidine
SMILESCCOCc1nc(Cl)cc(Sc2nccc(C)n2)n1
InChIInChI=1S/C12H13ClN4OS/c1-3-18-7-10-16-9(13)6-11(17-10)19-12-14-5-4-8(2)15-12/h4-6H,3,7H2,1-2H3
InChIKeyJABKVDZFAXAIGF-UHFFFAOYSA-N
MW296.78 g/mol
LogP2.92
Rot. Bonds5

About 4-chloro-2-(ethoxymethyl)-6-(4-methylpyrimidin-2-yl)sulfanylpyrimidine

4-chloro-2-(ethoxymethyl)-6-(4-methylpyrimidin-2-yl)sulfanylpyrimidine (PubChem CID 113401104) has the molecular formula C12H13ClN4OS and a molecular weight of 296.78 g/mol. Its IUPAC name is 4-chloro-2-(ethoxymethyl)-6-(4-methylpyrimidin-2-yl)sulfanylpyrimidine.

Molecular Properties

Compound Name4-chloro-2-(ethoxymethyl)-6-(4-methylpyrimidin-2-yl)sulfanylpyrimidine
PubChem CID113401104
Molecular FormulaC12H13ClN4OS
Molecular Weight296.78 g/mol
Exact Mass296.05
IUPAC Name4-chloro-2-(ethoxymethyl)-6-(4-methylpyrimidin-2-yl)sulfanylpyrimidine
SMILESCCOCc1nc(Cl)cc(Sc2nccc(C)n2)n1
InChIInChI=1S/C12H13ClN4OS/c1-3-18-7-10-16-9(13)6-11(17-10)19-12-14-5-4-8(2)15-12/h4-6H,3,7H2,1-2H3
InChIKeyJABKVDZFAXAIGF-UHFFFAOYSA-N
XLogP2.92
TPSA60.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.78
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(methoxymethyl)-6-(4-methylpyrimidin-2-yl)sulfanylpyrimidin-4-yl]hydrazine
CID 113402011
2-[(6-chloro-2-pyridinyl)sulfanyl]-4-methylpyrimidine
CID 63588434
2-ethoxy-4-(4-methylpyrimidin-2-yl)sulfanylaniline
CID 63677183
3-ethoxy-5-(4-methylpyrimidin-2-yl)sulfanylaniline
CID 80738164
4-chloro-2-ethyl-6-pyrimidin-4-ylsulfanylpyrimidine
CID 80936034
4-chloro-6-[(3-chloro-2-pyridinyl)sulfanyl]-2-(methoxymethyl)pyrimidine
CID 113401115
6-chloro-N-cycloheptyl-2-(ethoxymethyl)pyrimidin-4-amine
CID 113400811
3-chloro-5-(4-methylpyrimidin-2-yl)sulfanyl-1,2,4-triazine
CID 115000469
4-N-ethyl-6-(4-methylpyrimidin-2-yl)sulfanylpyrimidine-2,4-diamine
CID 80892050
[2-(ethoxymethyl)-6-(1,3-oxazol-2-ylsulfanyl)pyrimidin-4-yl]hydrazine
CID 106928791
2-[(3-chloro-2-pyridinyl)sulfanyl]-4-methylpyrimidine
CID 91252009
4-chloro-2-propyl-6-pyrimidin-4-ylsulfanylpyrimidine
CID 80945971

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(ethoxymethyl)-6-(4-methylpyrimidin-2-yl)sulfanylpyrimidine?
The IUPAC name of 4-chloro-2-(ethoxymethyl)-6-(4-methylpyrimidin-2-yl)sulfanylpyrimidine (CID 113401104) is 4-chloro-2-(ethoxymethyl)-6-(4-methylpyrimidin-2-yl)sulfanylpyrimidine.
What is the SMILES notation for 4-chloro-2-(ethoxymethyl)-6-(4-methylpyrimidin-2-yl)sulfanylpyrimidine?
The canonical SMILES for 4-chloro-2-(ethoxymethyl)-6-(4-methylpyrimidin-2-yl)sulfanylpyrimidine is CCOCc1nc(Cl)cc(Sc2nccc(C)n2)n1.
What is the InChIKey of 4-chloro-2-(ethoxymethyl)-6-(4-methylpyrimidin-2-yl)sulfanylpyrimidine?
The InChIKey is JABKVDZFAXAIGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN4OS/c1-3-18-7-10-16-9(13)6-11(17-10)19-12-14-5-4-8(2)15-12/h4-6H,3,7H2,1-2H3.
What are the key properties of 4-chloro-2-(ethoxymethyl)-6-(4-methylpyrimidin-2-yl)sulfanylpyrimidine?
4-chloro-2-(ethoxymethyl)-6-(4-methylpyrimidin-2-yl)sulfanylpyrimidine has a molecular weight of 296.78 g/mol, XLogP of 2.92, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(ethoxymethyl)-6-(4-methylpyrimidin-2-yl)sulfanylpyrimidine is sourced from PubChem (CID 113401104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).