(3R,6R)-1,4-ditert-butyl-3-methyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-6-carbonitrile

C17H27N3 — CID 130208855

IUPAC(3R,6R)-1,4-ditert-butyl-3-methyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-6-carbonitrile
SMILESC[C@H]1N=C(C(C)(C)C)N2C[C@H](C#N)CC2=C1C(C)(C)C
InChIInChI=1S/C17H27N3/c1-11-14(16(2,3)4)13-8-12(9-18)10-20(13)15(19-11)17(5,6)7/h11-12H,8,10H2,1-7H3/t11-,12+/m1/s1
InChIKeyFGTSLQQVWZKKEA-NEPJUHHUSA-N
MW273.42 g/mol
LogP3.98
Rot. Bonds

About (3R,6R)-1,4-ditert-butyl-3-methyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-6-carbonitrile

(3R,6R)-1,4-ditert-butyl-3-methyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-6-carbonitrile (PubChem CID 130208855) has the molecular formula C17H27N3 and a molecular weight of 273.42 g/mol. Its IUPAC name is (3R,6R)-1,4-ditert-butyl-3-methyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-6-carbonitrile.

Molecular Properties

Compound Name(3R,6R)-1,4-ditert-butyl-3-methyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-6-carbonitrile
PubChem CID130208855
Molecular FormulaC17H27N3
Molecular Weight273.42 g/mol
Exact Mass273.22
IUPAC Name(3R,6R)-1,4-ditert-butyl-3-methyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-6-carbonitrile
SMILESC[C@H]1N=C(C(C)(C)C)N2C[C@H](C#N)CC2=C1C(C)(C)C
InChIInChI=1S/C17H27N3/c1-11-14(16(2,3)4)13-8-12(9-18)10-20(13)15(19-11)17(5,6)7/h11-12H,8,10H2,1-7H3/t11-,12+/m1/s1
InChIKeyFGTSLQQVWZKKEA-NEPJUHHUSA-N
XLogP3.98
TPSA39.39 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.42
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3R,6R)-1,4-ditert-butyl-3-methyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-6-carbonitrile?
The IUPAC name of (3R,6R)-1,4-ditert-butyl-3-methyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-6-carbonitrile (CID 130208855) is (3R,6R)-1,4-ditert-butyl-3-methyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-6-carbonitrile.
What is the SMILES notation for (3R,6R)-1,4-ditert-butyl-3-methyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-6-carbonitrile?
The canonical SMILES for (3R,6R)-1,4-ditert-butyl-3-methyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-6-carbonitrile is C[C@H]1N=C(C(C)(C)C)N2C[C@H](C#N)CC2=C1C(C)(C)C.
What is the InChIKey of (3R,6R)-1,4-ditert-butyl-3-methyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-6-carbonitrile?
The InChIKey is FGTSLQQVWZKKEA-NEPJUHHUSA-N. The full InChI is InChI=1S/C17H27N3/c1-11-14(16(2,3)4)13-8-12(9-18)10-20(13)15(19-11)17(5,6)7/h11-12H,8,10H2,1-7H3/t11-,12+/m1/s1.
What are the key properties of (3R,6R)-1,4-ditert-butyl-3-methyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-6-carbonitrile?
(3R,6R)-1,4-ditert-butyl-3-methyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-6-carbonitrile has a molecular weight of 273.42 g/mol, XLogP of 3.98, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6R)-1,4-ditert-butyl-3-methyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-6-carbonitrile is sourced from PubChem (CID 130208855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).