ethyl 2-(2H-tetrazol-5-ylamino)-4-(trifluoromethyl)pyrimidine-5-carboxylate

C9H8F3N7O2 — CID 122366518

IUPACethyl 2-(2H-tetrazol-5-ylamino)-4-(trifluoromethyl)pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(Nc2nn[nH]n2)nc1C(F)(F)F
InChIInChI=1S/C9H8F3N7O2/c1-2-21-6(20)4-3-13-7(14-5(4)9(10,11)12)15-8-16-18-19-17-8/h3H,2H2,1H3,(H2,13,14,15,16,17,18,19)
InChIKeyQAZILKWUYYEGEM-UHFFFAOYSA-N
MW303.20 g/mol
LogP0.93
Rot. Bonds4

About ethyl 2-(2H-tetrazol-5-ylamino)-4-(trifluoromethyl)pyrimidine-5-carboxylate

ethyl 2-(2H-tetrazol-5-ylamino)-4-(trifluoromethyl)pyrimidine-5-carboxylate (PubChem CID 122366518) has the molecular formula C9H8F3N7O2 and a molecular weight of 303.20 g/mol. Its IUPAC name is ethyl 2-(2H-tetrazol-5-ylamino)-4-(trifluoromethyl)pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-(2H-tetrazol-5-ylamino)-4-(trifluoromethyl)pyrimidine-5-carboxylate
PubChem CID122366518
Molecular FormulaC9H8F3N7O2
Molecular Weight303.20 g/mol
Exact Mass303.07
IUPAC Nameethyl 2-(2H-tetrazol-5-ylamino)-4-(trifluoromethyl)pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(Nc2nn[nH]n2)nc1C(F)(F)F
InChIInChI=1S/C9H8F3N7O2/c1-2-21-6(20)4-3-13-7(14-5(4)9(10,11)12)15-8-16-18-19-17-8/h3H,2H2,1H3,(H2,13,14,15,16,17,18,19)
InChIKeyQAZILKWUYYEGEM-UHFFFAOYSA-N
XLogP0.93
TPSA118.57 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.20
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2H-tetrazol-5-ylamino)-4-(trifluoromethyl)pyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-(2H-tetrazol-5-ylamino)-4-(trifluoromethyl)pyrimidine-5-carboxylate (CID 122366518) is ethyl 2-(2H-tetrazol-5-ylamino)-4-(trifluoromethyl)pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-(2H-tetrazol-5-ylamino)-4-(trifluoromethyl)pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-(2H-tetrazol-5-ylamino)-4-(trifluoromethyl)pyrimidine-5-carboxylate is CCOC(=O)c1cnc(Nc2nn[nH]n2)nc1C(F)(F)F.
What is the InChIKey of ethyl 2-(2H-tetrazol-5-ylamino)-4-(trifluoromethyl)pyrimidine-5-carboxylate?
The InChIKey is QAZILKWUYYEGEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F3N7O2/c1-2-21-6(20)4-3-13-7(14-5(4)9(10,11)12)15-8-16-18-19-17-8/h3H,2H2,1H3,(H2,13,14,15,16,17,18,19).
What are the key properties of ethyl 2-(2H-tetrazol-5-ylamino)-4-(trifluoromethyl)pyrimidine-5-carboxylate?
ethyl 2-(2H-tetrazol-5-ylamino)-4-(trifluoromethyl)pyrimidine-5-carboxylate has a molecular weight of 303.20 g/mol, XLogP of 0.93, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2H-tetrazol-5-ylamino)-4-(trifluoromethyl)pyrimidine-5-carboxylate is sourced from PubChem (CID 122366518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).