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

C15H24N6 — CID 134403192

IUPAC(3S,6R)-1-tert-butyl-4-ethyl-3-methyl-6-(2H-tetrazol-5-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine
SMILESCCC1=C2C[C@@H](c3nn[nH]n3)CN2C(C(C)(C)C)=N[C@H]1C
InChIInChI=1S/C15H24N6/c1-6-11-9(2)16-14(15(3,4)5)21-8-10(7-12(11)21)13-17-19-20-18-13/h9-10H,6-8H2,1-5H3,(H,17,18,19,20)/t9-,10+/m0/s1
InChIKeyCBDHBAVHHSZSAA-VHSXEESVSA-N
MW288.40 g/mol
LogP2.50
Rot. Bonds2

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

(3S,6R)-1-tert-butyl-4-ethyl-3-methyl-6-(2H-tetrazol-5-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine (PubChem CID 134403192) has the molecular formula C15H24N6 and a molecular weight of 288.40 g/mol. Its IUPAC name is (3S,6R)-1-tert-butyl-4-ethyl-3-methyl-6-(2H-tetrazol-5-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine.

Molecular Properties

Compound Name(3S,6R)-1-tert-butyl-4-ethyl-3-methyl-6-(2H-tetrazol-5-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine
PubChem CID134403192
Molecular FormulaC15H24N6
Molecular Weight288.40 g/mol
Exact Mass288.21
IUPAC Name(3S,6R)-1-tert-butyl-4-ethyl-3-methyl-6-(2H-tetrazol-5-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine
SMILESCCC1=C2C[C@@H](c3nn[nH]n3)CN2C(C(C)(C)C)=N[C@H]1C
InChIInChI=1S/C15H24N6/c1-6-11-9(2)16-14(15(3,4)5)21-8-10(7-12(11)21)13-17-19-20-18-13/h9-10H,6-8H2,1-5H3,(H,17,18,19,20)/t9-,10+/m0/s1
InChIKeyCBDHBAVHHSZSAA-VHSXEESVSA-N
XLogP2.50
TPSA70.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.40
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S,6R)-1-tert-butyl-4-ethyl-3-methyl-6-(2H-tetrazol-5-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine?
The IUPAC name of (3S,6R)-1-tert-butyl-4-ethyl-3-methyl-6-(2H-tetrazol-5-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine (CID 134403192) is (3S,6R)-1-tert-butyl-4-ethyl-3-methyl-6-(2H-tetrazol-5-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine.
What is the SMILES notation for (3S,6R)-1-tert-butyl-4-ethyl-3-methyl-6-(2H-tetrazol-5-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine?
The canonical SMILES for (3S,6R)-1-tert-butyl-4-ethyl-3-methyl-6-(2H-tetrazol-5-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine is CCC1=C2C[C@@H](c3nn[nH]n3)CN2C(C(C)(C)C)=N[C@H]1C.
What is the InChIKey of (3S,6R)-1-tert-butyl-4-ethyl-3-methyl-6-(2H-tetrazol-5-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine?
The InChIKey is CBDHBAVHHSZSAA-VHSXEESVSA-N. The full InChI is InChI=1S/C15H24N6/c1-6-11-9(2)16-14(15(3,4)5)21-8-10(7-12(11)21)13-17-19-20-18-13/h9-10H,6-8H2,1-5H3,(H,17,18,19,20)/t9-,10+/m0/s1.
What are the key properties of (3S,6R)-1-tert-butyl-4-ethyl-3-methyl-6-(2H-tetrazol-5-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine?
(3S,6R)-1-tert-butyl-4-ethyl-3-methyl-6-(2H-tetrazol-5-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine has a molecular weight of 288.40 g/mol, XLogP of 2.50, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6R)-1-tert-butyl-4-ethyl-3-methyl-6-(2H-tetrazol-5-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine is sourced from PubChem (CID 134403192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).