ethyl 4-amino-2-[(4-methyl-1,2,4-triazol-3-yl)methylsulfanyl]pyrimidine-5-carboxylate

C11H14N6O2S — CID 78990588

IUPACethyl 4-amino-2-[(4-methyl-1,2,4-triazol-3-yl)methylsulfanyl]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(SCc2nncn2C)nc1N
InChIInChI=1S/C11H14N6O2S/c1-3-19-10(18)7-4-13-11(15-9(7)12)20-5-8-16-14-6-17(8)2/h4,6H,3,5H2,1-2H3,(H2,12,13,15)
InChIKeyVXOCWBMFELEKNB-UHFFFAOYSA-N
MW294.34 g/mol
LogP0.66
Rot. Bonds5

About ethyl 4-amino-2-[(4-methyl-1,2,4-triazol-3-yl)methylsulfanyl]pyrimidine-5-carboxylate

ethyl 4-amino-2-[(4-methyl-1,2,4-triazol-3-yl)methylsulfanyl]pyrimidine-5-carboxylate (PubChem CID 78990588) has the molecular formula C11H14N6O2S and a molecular weight of 294.34 g/mol. Its IUPAC name is ethyl 4-amino-2-[(4-methyl-1,2,4-triazol-3-yl)methylsulfanyl]pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-amino-2-[(4-methyl-1,2,4-triazol-3-yl)methylsulfanyl]pyrimidine-5-carboxylate
PubChem CID78990588
Molecular FormulaC11H14N6O2S
Molecular Weight294.34 g/mol
Exact Mass294.09
IUPAC Nameethyl 4-amino-2-[(4-methyl-1,2,4-triazol-3-yl)methylsulfanyl]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(SCc2nncn2C)nc1N
InChIInChI=1S/C11H14N6O2S/c1-3-19-10(18)7-4-13-11(15-9(7)12)20-5-8-16-14-6-17(8)2/h4,6H,3,5H2,1-2H3,(H2,12,13,15)
InChIKeyVXOCWBMFELEKNB-UHFFFAOYSA-N
XLogP0.66
TPSA108.81 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.34
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze ethyl 4-amino-2-[(4-methyl-1,2,4-triazol-3-yl)methylsulfanyl]pyrimidine-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 4-amino-2-[(2-methyltetrazol-5-yl)methylsulfanyl]pyrimidine-5-carboxylate
CID 107043531
ethyl 4-amino-2-[(2-tert-butyl-1,2,4-triazol-3-yl)methylsulfanyl]pyrimidine-5-carboxylate
CID 100742933
ethyl 4-amino-2-[2-(carbamoylamino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate
CID 78906339
ethyl 4-amino-2-(3,3-dimethyl-2-oxobutyl)sulfanylpyrimidine-5-carboxylate
CID 16543032
ethyl 4-amino-2-(2-bromoprop-2-enylsulfanyl)pyrimidine-5-carboxylate
CID 78968423
ethyl 4-amino-2-[2-[(2-methylpropan-2-yl)oxy]ethylsulfanyl]pyrimidine-5-carboxylate
CID 115596148
ethyl 4-amino-2-(naphthalen-1-ylmethylsulfanyl)pyrimidine-5-carboxylate
CID 939549
ethyl 4-amino-2-(2-ethylbutylsulfanyl)pyrimidine-5-carboxylate
CID 82928927
ethyl 4-amino-2-[2-[di(propan-2-yl)amino]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate
CID 861804
ethyl 4-amino-2-[2-(methoxycarbonylamino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate
CID 78906305
ethyl 4-amino-2-(2-pyrazol-1-ylethylsulfanyl)pyrimidine-5-carboxylate
CID 47502464
ethyl 4-amino-2-(3-methylbutylsulfanyl)pyrimidine-5-carboxylate
CID 78910001

Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-2-[(4-methyl-1,2,4-triazol-3-yl)methylsulfanyl]pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-amino-2-[(4-methyl-1,2,4-triazol-3-yl)methylsulfanyl]pyrimidine-5-carboxylate (CID 78990588) is ethyl 4-amino-2-[(4-methyl-1,2,4-triazol-3-yl)methylsulfanyl]pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-amino-2-[(4-methyl-1,2,4-triazol-3-yl)methylsulfanyl]pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-amino-2-[(4-methyl-1,2,4-triazol-3-yl)methylsulfanyl]pyrimidine-5-carboxylate is CCOC(=O)c1cnc(SCc2nncn2C)nc1N.
What is the InChIKey of ethyl 4-amino-2-[(4-methyl-1,2,4-triazol-3-yl)methylsulfanyl]pyrimidine-5-carboxylate?
The InChIKey is VXOCWBMFELEKNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N6O2S/c1-3-19-10(18)7-4-13-11(15-9(7)12)20-5-8-16-14-6-17(8)2/h4,6H,3,5H2,1-2H3,(H2,12,13,15).
What are the key properties of ethyl 4-amino-2-[(4-methyl-1,2,4-triazol-3-yl)methylsulfanyl]pyrimidine-5-carboxylate?
ethyl 4-amino-2-[(4-methyl-1,2,4-triazol-3-yl)methylsulfanyl]pyrimidine-5-carboxylate has a molecular weight of 294.34 g/mol, XLogP of 0.66, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-amino-2-[(4-methyl-1,2,4-triazol-3-yl)methylsulfanyl]pyrimidine-5-carboxylate is sourced from PubChem (CID 78990588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).