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

C17H28N6 — CID 130209144

IUPAC(3S,6S)-1,4-ditert-butyl-3-methyl-6-(2H-tetrazol-5-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine
SMILESC[C@@H]1N=C(C(C)(C)C)N2C[C@@H](c3nn[nH]n3)CC2=C1C(C)(C)C
InChIInChI=1S/C17H28N6/c1-10-13(16(2,3)4)12-8-11(14-19-21-22-20-14)9-23(12)15(18-10)17(5,6)7/h10-11H,8-9H2,1-7H3,(H,19,20,21,22)/t10-,11-/m0/s1
InChIKeyDWUBYTOEEHASIE-QWRGUYRKSA-N
MW316.45 g/mol
LogP3.14
Rot. Bonds1

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

(3S,6S)-1,4-ditert-butyl-3-methyl-6-(2H-tetrazol-5-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine (PubChem CID 130209144) has the molecular formula C17H28N6 and a molecular weight of 316.45 g/mol. Its IUPAC name is (3S,6S)-1,4-ditert-butyl-3-methyl-6-(2H-tetrazol-5-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine.

Molecular Properties

Compound Name(3S,6S)-1,4-ditert-butyl-3-methyl-6-(2H-tetrazol-5-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine
PubChem CID130209144
Molecular FormulaC17H28N6
Molecular Weight316.45 g/mol
Exact Mass316.24
IUPAC Name(3S,6S)-1,4-ditert-butyl-3-methyl-6-(2H-tetrazol-5-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine
SMILESC[C@@H]1N=C(C(C)(C)C)N2C[C@@H](c3nn[nH]n3)CC2=C1C(C)(C)C
InChIInChI=1S/C17H28N6/c1-10-13(16(2,3)4)12-8-11(14-19-21-22-20-14)9-23(12)15(18-10)17(5,6)7/h10-11H,8-9H2,1-7H3,(H,19,20,21,22)/t10-,11-/m0/s1
InChIKeyDWUBYTOEEHASIE-QWRGUYRKSA-N
XLogP3.14
TPSA70.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.45
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S,6S)-1,4-ditert-butyl-3-methyl-6-(2H-tetrazol-5-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine?
The IUPAC name of (3S,6S)-1,4-ditert-butyl-3-methyl-6-(2H-tetrazol-5-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine (CID 130209144) is (3S,6S)-1,4-ditert-butyl-3-methyl-6-(2H-tetrazol-5-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine.
What is the SMILES notation for (3S,6S)-1,4-ditert-butyl-3-methyl-6-(2H-tetrazol-5-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine?
The canonical SMILES for (3S,6S)-1,4-ditert-butyl-3-methyl-6-(2H-tetrazol-5-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine is C[C@@H]1N=C(C(C)(C)C)N2C[C@@H](c3nn[nH]n3)CC2=C1C(C)(C)C.
What is the InChIKey of (3S,6S)-1,4-ditert-butyl-3-methyl-6-(2H-tetrazol-5-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine?
The InChIKey is DWUBYTOEEHASIE-QWRGUYRKSA-N. The full InChI is InChI=1S/C17H28N6/c1-10-13(16(2,3)4)12-8-11(14-19-21-22-20-14)9-23(12)15(18-10)17(5,6)7/h10-11H,8-9H2,1-7H3,(H,19,20,21,22)/t10-,11-/m0/s1.
What are the key properties of (3S,6S)-1,4-ditert-butyl-3-methyl-6-(2H-tetrazol-5-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine?
(3S,6S)-1,4-ditert-butyl-3-methyl-6-(2H-tetrazol-5-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine has a molecular weight of 316.45 g/mol, XLogP of 3.14, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S)-1,4-ditert-butyl-3-methyl-6-(2H-tetrazol-5-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine is sourced from PubChem (CID 130209144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).