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

C14H20N6O2S — CID 100742933

IUPACethyl 4-amino-2-[(2-tert-butyl-1,2,4-triazol-3-yl)methylsulfanyl]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(SCc2ncnn2C(C)(C)C)nc1N
InChIInChI=1S/C14H20N6O2S/c1-5-22-12(21)9-6-16-13(19-11(9)15)23-7-10-17-8-18-20(10)14(2,3)4/h6,8H,5,7H2,1-4H3,(H2,15,16,19)
InChIKeyKQIQHPWTTMPZOS-UHFFFAOYSA-N
MW336.42 g/mol
LogP1.87
Rot. Bonds5

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

ethyl 4-amino-2-[(2-tert-butyl-1,2,4-triazol-3-yl)methylsulfanyl]pyrimidine-5-carboxylate (PubChem CID 100742933) has the molecular formula C14H20N6O2S and a molecular weight of 336.42 g/mol. Its IUPAC name is ethyl 4-amino-2-[(2-tert-butyl-1,2,4-triazol-3-yl)methylsulfanyl]pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-amino-2-[(2-tert-butyl-1,2,4-triazol-3-yl)methylsulfanyl]pyrimidine-5-carboxylate
PubChem CID100742933
Molecular FormulaC14H20N6O2S
Molecular Weight336.42 g/mol
Exact Mass336.14
IUPAC Nameethyl 4-amino-2-[(2-tert-butyl-1,2,4-triazol-3-yl)methylsulfanyl]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(SCc2ncnn2C(C)(C)C)nc1N
InChIInChI=1S/C14H20N6O2S/c1-5-22-12(21)9-6-16-13(19-11(9)15)23-7-10-17-8-18-20(10)14(2,3)4/h6,8H,5,7H2,1-4H3,(H2,15,16,19)
InChIKeyKQIQHPWTTMPZOS-UHFFFAOYSA-N
XLogP1.87
TPSA108.81 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.42
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-2-[(2-tert-butyl-1,2,4-triazol-3-yl)methylsulfanyl]pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-amino-2-[(2-tert-butyl-1,2,4-triazol-3-yl)methylsulfanyl]pyrimidine-5-carboxylate (CID 100742933) is ethyl 4-amino-2-[(2-tert-butyl-1,2,4-triazol-3-yl)methylsulfanyl]pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-amino-2-[(2-tert-butyl-1,2,4-triazol-3-yl)methylsulfanyl]pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-amino-2-[(2-tert-butyl-1,2,4-triazol-3-yl)methylsulfanyl]pyrimidine-5-carboxylate is CCOC(=O)c1cnc(SCc2ncnn2C(C)(C)C)nc1N.
What is the InChIKey of ethyl 4-amino-2-[(2-tert-butyl-1,2,4-triazol-3-yl)methylsulfanyl]pyrimidine-5-carboxylate?
The InChIKey is KQIQHPWTTMPZOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N6O2S/c1-5-22-12(21)9-6-16-13(19-11(9)15)23-7-10-17-8-18-20(10)14(2,3)4/h6,8H,5,7H2,1-4H3,(H2,15,16,19).
What are the key properties of ethyl 4-amino-2-[(2-tert-butyl-1,2,4-triazol-3-yl)methylsulfanyl]pyrimidine-5-carboxylate?
ethyl 4-amino-2-[(2-tert-butyl-1,2,4-triazol-3-yl)methylsulfanyl]pyrimidine-5-carboxylate has a molecular weight of 336.42 g/mol, XLogP of 1.87, 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-[(2-tert-butyl-1,2,4-triazol-3-yl)methylsulfanyl]pyrimidine-5-carboxylate is sourced from PubChem (CID 100742933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).