1,3,4-tritert-butyl-6-(2H-tetrazol-5-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine

C20H34N6 — CID 130208692

IUPAC1,3,4-tritert-butyl-6-(2H-tetrazol-5-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine
SMILESCC(C)(C)C1=NC(C(C)(C)C)C(C(C)(C)C)=C2CC(c3nn[nH]n3)CN12
InChIInChI=1S/C20H34N6/c1-18(2,3)14-13-10-12(16-22-24-25-23-16)11-26(13)17(20(7,8)9)21-15(14)19(4,5)6/h12,15H,10-11H2,1-9H3,(H,22,23,24,25)
InChIKeyVNFKAKVSMLHJDX-UHFFFAOYSA-N
MW358.53 g/mol
LogP4.16
Rot. Bonds1

About 1,3,4-tritert-butyl-6-(2H-tetrazol-5-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine

1,3,4-tritert-butyl-6-(2H-tetrazol-5-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine (PubChem CID 130208692) has the molecular formula C20H34N6 and a molecular weight of 358.53 g/mol. Its IUPAC name is 1,3,4-tritert-butyl-6-(2H-tetrazol-5-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine.

Molecular Properties

Compound Name1,3,4-tritert-butyl-6-(2H-tetrazol-5-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine
PubChem CID130208692
Molecular FormulaC20H34N6
Molecular Weight358.53 g/mol
Exact Mass358.28
IUPAC Name1,3,4-tritert-butyl-6-(2H-tetrazol-5-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine
SMILESCC(C)(C)C1=NC(C(C)(C)C)C(C(C)(C)C)=C2CC(c3nn[nH]n3)CN12
InChIInChI=1S/C20H34N6/c1-18(2,3)14-13-10-12(16-22-24-25-23-16)11-26(13)17(20(7,8)9)21-15(14)19(4,5)6/h12,15H,10-11H2,1-9H3,(H,22,23,24,25)
InChIKeyVNFKAKVSMLHJDX-UHFFFAOYSA-N
XLogP4.16
TPSA70.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.53
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1,3,4-tritert-butyl-6-(2H-tetrazol-5-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine?
The IUPAC name of 1,3,4-tritert-butyl-6-(2H-tetrazol-5-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine (CID 130208692) is 1,3,4-tritert-butyl-6-(2H-tetrazol-5-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine.
What is the SMILES notation for 1,3,4-tritert-butyl-6-(2H-tetrazol-5-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine?
The canonical SMILES for 1,3,4-tritert-butyl-6-(2H-tetrazol-5-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine is CC(C)(C)C1=NC(C(C)(C)C)C(C(C)(C)C)=C2CC(c3nn[nH]n3)CN12.
What is the InChIKey of 1,3,4-tritert-butyl-6-(2H-tetrazol-5-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine?
The InChIKey is VNFKAKVSMLHJDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N6/c1-18(2,3)14-13-10-12(16-22-24-25-23-16)11-26(13)17(20(7,8)9)21-15(14)19(4,5)6/h12,15H,10-11H2,1-9H3,(H,22,23,24,25).
What are the key properties of 1,3,4-tritert-butyl-6-(2H-tetrazol-5-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine?
1,3,4-tritert-butyl-6-(2H-tetrazol-5-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine has a molecular weight of 358.53 g/mol, XLogP of 4.16, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,4-tritert-butyl-6-(2H-tetrazol-5-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine is sourced from PubChem (CID 130208692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).