6-ethyl-N-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2-(trifluoromethyl)pyrimidin-4-amine

C21H18F3N7 — CID 19009726

IUPAC6-ethyl-N-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2-(trifluoromethyl)pyrimidin-4-amine
SMILESCCc1cc(NCc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)nc(C(F)(F)F)n1
InChIInChI=1S/C21H18F3N7/c1-2-15-11-18(27-20(26-15)21(22,23)24)25-12-13-7-9-14(10-8-13)16-5-3-4-6-17(16)19-28-30-31-29-19/h3-11H,2,12H2,1H3,(H,25,26,27)(H,28,29,30,31)
InChIKeyZPUDYXIFESZZGS-UHFFFAOYSA-N
MW425.42 g/mol
LogP4.52
Rot. Bonds6

About 6-ethyl-N-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2-(trifluoromethyl)pyrimidin-4-amine

6-ethyl-N-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2-(trifluoromethyl)pyrimidin-4-amine (PubChem CID 19009726) has the molecular formula C21H18F3N7 and a molecular weight of 425.42 g/mol. Its IUPAC name is 6-ethyl-N-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2-(trifluoromethyl)pyrimidin-4-amine.

Molecular Properties

Compound Name6-ethyl-N-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2-(trifluoromethyl)pyrimidin-4-amine
PubChem CID19009726
Molecular FormulaC21H18F3N7
Molecular Weight425.42 g/mol
Exact Mass425.16
IUPAC Name6-ethyl-N-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2-(trifluoromethyl)pyrimidin-4-amine
SMILESCCc1cc(NCc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)nc(C(F)(F)F)n1
InChIInChI=1S/C21H18F3N7/c1-2-15-11-18(27-20(26-15)21(22,23)24)25-12-13-7-9-14(10-8-13)16-5-3-4-6-17(16)19-28-30-31-29-19/h3-11H,2,12H2,1H3,(H,25,26,27)(H,28,29,30,31)
InChIKeyZPUDYXIFESZZGS-UHFFFAOYSA-N
XLogP4.52
TPSA92.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.42
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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CID 162669622
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CID 2002577
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CID 10005278
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CID 10388491
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CID 10430919
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Frequently Asked Questions

What is the IUPAC name of 6-ethyl-N-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2-(trifluoromethyl)pyrimidin-4-amine?
The IUPAC name of 6-ethyl-N-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2-(trifluoromethyl)pyrimidin-4-amine (CID 19009726) is 6-ethyl-N-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2-(trifluoromethyl)pyrimidin-4-amine.
What is the SMILES notation for 6-ethyl-N-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2-(trifluoromethyl)pyrimidin-4-amine?
The canonical SMILES for 6-ethyl-N-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2-(trifluoromethyl)pyrimidin-4-amine is CCc1cc(NCc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)nc(C(F)(F)F)n1.
What is the InChIKey of 6-ethyl-N-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2-(trifluoromethyl)pyrimidin-4-amine?
The InChIKey is ZPUDYXIFESZZGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N7/c1-2-15-11-18(27-20(26-15)21(22,23)24)25-12-13-7-9-14(10-8-13)16-5-3-4-6-17(16)19-28-30-31-29-19/h3-11H,2,12H2,1H3,(H,25,26,27)(H,28,29,30,31).
What are the key properties of 6-ethyl-N-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2-(trifluoromethyl)pyrimidin-4-amine?
6-ethyl-N-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2-(trifluoromethyl)pyrimidin-4-amine has a molecular weight of 425.42 g/mol, XLogP of 4.52, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-N-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2-(trifluoromethyl)pyrimidin-4-amine is sourced from PubChem (CID 19009726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).