ethyl 2-methylsulfanyl-4-(oxan-4-ylamino)pyrimidine-5-carboxylate

C13H19N3O3S — CID 68935807

IUPACethyl 2-methylsulfanyl-4-(oxan-4-ylamino)pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(SC)nc1NC1CCOCC1
InChIInChI=1S/C13H19N3O3S/c1-3-19-12(17)10-8-14-13(20-2)16-11(10)15-9-4-6-18-7-5-9/h8-9H,3-7H2,1-2H3,(H,14,15,16)
InChIKeyVGDWZLREMAFPNH-UHFFFAOYSA-N
MW297.38 g/mol
LogP1.97
Rot. Bonds5

About ethyl 2-methylsulfanyl-4-(oxan-4-ylamino)pyrimidine-5-carboxylate

ethyl 2-methylsulfanyl-4-(oxan-4-ylamino)pyrimidine-5-carboxylate (PubChem CID 68935807) has the molecular formula C13H19N3O3S and a molecular weight of 297.38 g/mol. Its IUPAC name is ethyl 2-methylsulfanyl-4-(oxan-4-ylamino)pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-methylsulfanyl-4-(oxan-4-ylamino)pyrimidine-5-carboxylate
PubChem CID68935807
Molecular FormulaC13H19N3O3S
Molecular Weight297.38 g/mol
Exact Mass297.11
IUPAC Nameethyl 2-methylsulfanyl-4-(oxan-4-ylamino)pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(SC)nc1NC1CCOCC1
InChIInChI=1S/C13H19N3O3S/c1-3-19-12(17)10-8-14-13(20-2)16-11(10)15-9-4-6-18-7-5-9/h8-9H,3-7H2,1-2H3,(H,14,15,16)
InChIKeyVGDWZLREMAFPNH-UHFFFAOYSA-N
XLogP1.97
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

5-Pyrimidinecarboxylic acid, 4-amino-2-(methylthio)-, ethyl ester
CID 222666
4-Amino-2-(ethylthio)-5-pyrimidinecarboxylic acid ethyl ester
CID 97414
Ethyl 2-(methylthio)-4-(1-pyrrolidinyl)-5-pyrimidinecarboxylate
CID 1484746
4-Amino-2-cyanomethylsulfanyl-pyrimidine-5-carboxylic acid ethyl ester
CID 1613267
Ethyl 4-[(2-methoxyethyl)amino]-2-(methylsulfanyl)-5-pyrimidinecarboxylate
CID 3833880
4-Amino-2-(butylthio)-5-pyrimidinecarboxylic acid ethyl ester
CID 3142724
Ethyl 4-amino-2-prop-2-enylthiopyrimidine-5-carboxylate
CID 3170183
Methyl 2-[4-amino-5-(ethoxycarbonyl)pyrimidin-2-ylthio]acetate
CID 939519
Ethyl4-amino-2-{[2-(4-morpholinyl)ethyl]thio}-5-pyrimidinecarboxylate
CID 864495
4-Amino-2-isobutylsulfanyl-pyrimidine-5-carboxylic acid ethyl ester
CID 864840
Ethyl 4-[4-amino-5-(ethoxycarbonyl)pyrimidin-2-ylthio]-3-oxobutanoate
CID 1992449
Ethyl 4-amino-2-[(4-amino-5-ethoxycarbonylpyrimidin-2-yl)disulfanyl]pyrimidine-5-carboxylate
CID 3214281

Frequently Asked Questions

What is the IUPAC name of ethyl 2-methylsulfanyl-4-(oxan-4-ylamino)pyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-methylsulfanyl-4-(oxan-4-ylamino)pyrimidine-5-carboxylate (CID 68935807) is ethyl 2-methylsulfanyl-4-(oxan-4-ylamino)pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-methylsulfanyl-4-(oxan-4-ylamino)pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-methylsulfanyl-4-(oxan-4-ylamino)pyrimidine-5-carboxylate is CCOC(=O)c1cnc(SC)nc1NC1CCOCC1.
What is the InChIKey of ethyl 2-methylsulfanyl-4-(oxan-4-ylamino)pyrimidine-5-carboxylate?
The InChIKey is VGDWZLREMAFPNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O3S/c1-3-19-12(17)10-8-14-13(20-2)16-11(10)15-9-4-6-18-7-5-9/h8-9H,3-7H2,1-2H3,(H,14,15,16).
What are the key properties of ethyl 2-methylsulfanyl-4-(oxan-4-ylamino)pyrimidine-5-carboxylate?
ethyl 2-methylsulfanyl-4-(oxan-4-ylamino)pyrimidine-5-carboxylate has a molecular weight of 297.38 g/mol, XLogP of 1.97, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methylsulfanyl-4-(oxan-4-ylamino)pyrimidine-5-carboxylate is sourced from PubChem (CID 68935807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).