ethyl 4-amino-2-[(2-methyltetrazol-5-yl)methylsulfanyl]pyrimidine-5-carboxylate

C10H13N7O2S — CID 107043531

IUPACethyl 4-amino-2-[(2-methyltetrazol-5-yl)methylsulfanyl]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(SCc2nnn(C)n2)nc1N
InChIInChI=1S/C10H13N7O2S/c1-3-19-9(18)6-4-12-10(13-8(6)11)20-5-7-14-16-17(2)15-7/h4H,3,5H2,1-2H3,(H2,11,12,13)
InChIKeyVUUXWIPMHNNHFY-UHFFFAOYSA-N
MW295.33 g/mol
LogP0.05
Rot. Bonds5

About ethyl 4-amino-2-[(2-methyltetrazol-5-yl)methylsulfanyl]pyrimidine-5-carboxylate

ethyl 4-amino-2-[(2-methyltetrazol-5-yl)methylsulfanyl]pyrimidine-5-carboxylate (PubChem CID 107043531) has the molecular formula C10H13N7O2S and a molecular weight of 295.33 g/mol. Its IUPAC name is ethyl 4-amino-2-[(2-methyltetrazol-5-yl)methylsulfanyl]pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-amino-2-[(2-methyltetrazol-5-yl)methylsulfanyl]pyrimidine-5-carboxylate
PubChem CID107043531
Molecular FormulaC10H13N7O2S
Molecular Weight295.33 g/mol
Exact Mass295.09
IUPAC Nameethyl 4-amino-2-[(2-methyltetrazol-5-yl)methylsulfanyl]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(SCc2nnn(C)n2)nc1N
InChIInChI=1S/C10H13N7O2S/c1-3-19-9(18)6-4-12-10(13-8(6)11)20-5-7-14-16-17(2)15-7/h4H,3,5H2,1-2H3,(H2,11,12,13)
InChIKeyVUUXWIPMHNNHFY-UHFFFAOYSA-N
XLogP0.05
TPSA121.70 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.33
LogP ≤ 50.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

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ethyl 4-amino-2-[2-(carbamoylamino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate
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CID 100742933
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ethyl 4-amino-2-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]pyrimidine-5-carboxylate
CID 47069713
ethyl 4-amino-2-[2-[di(propan-2-yl)amino]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate
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ethyl 4-amino-2-(2-phenylethylsulfanyl)pyrimidine-5-carboxylate
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ethyl 4-amino-2-pent-3-ynylsulfanylpyrimidine-5-carboxylate
CID 113447943
ethyl 4-amino-2-[2-(methoxycarbonylamino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate
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Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-2-[(2-methyltetrazol-5-yl)methylsulfanyl]pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-amino-2-[(2-methyltetrazol-5-yl)methylsulfanyl]pyrimidine-5-carboxylate (CID 107043531) is ethyl 4-amino-2-[(2-methyltetrazol-5-yl)methylsulfanyl]pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-amino-2-[(2-methyltetrazol-5-yl)methylsulfanyl]pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-amino-2-[(2-methyltetrazol-5-yl)methylsulfanyl]pyrimidine-5-carboxylate is CCOC(=O)c1cnc(SCc2nnn(C)n2)nc1N.
What is the InChIKey of ethyl 4-amino-2-[(2-methyltetrazol-5-yl)methylsulfanyl]pyrimidine-5-carboxylate?
The InChIKey is VUUXWIPMHNNHFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N7O2S/c1-3-19-9(18)6-4-12-10(13-8(6)11)20-5-7-14-16-17(2)15-7/h4H,3,5H2,1-2H3,(H2,11,12,13).
What are the key properties of ethyl 4-amino-2-[(2-methyltetrazol-5-yl)methylsulfanyl]pyrimidine-5-carboxylate?
ethyl 4-amino-2-[(2-methyltetrazol-5-yl)methylsulfanyl]pyrimidine-5-carboxylate has a molecular weight of 295.33 g/mol, XLogP of 0.05, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-amino-2-[(2-methyltetrazol-5-yl)methylsulfanyl]pyrimidine-5-carboxylate is sourced from PubChem (CID 107043531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).