2-[(3S,6S)-1,3,4-trimethyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]acetonitrile

C12H17N3 — CID 130218698

IUPAC2-[(3S,6S)-1,3,4-trimethyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]acetonitrile
SMILESCC1=N[C@@H](C)C(C)=C2C[C@@H](CC#N)CN12
InChIInChI=1S/C12H17N3/c1-8-9(2)14-10(3)15-7-11(4-5-13)6-12(8)15/h9,11H,4,6-7H2,1-3H3/t9-,11+/m0/s1
InChIKeyXXQGPIYYTXBFOJ-GXSJLCMTSA-N
MW203.29 g/mol
LogP2.32
Rot. Bonds1

About 2-[(3S,6S)-1,3,4-trimethyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]acetonitrile

2-[(3S,6S)-1,3,4-trimethyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]acetonitrile (PubChem CID 130218698) has the molecular formula C12H17N3 and a molecular weight of 203.29 g/mol. Its IUPAC name is 2-[(3S,6S)-1,3,4-trimethyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]acetonitrile.

Molecular Properties

Compound Name2-[(3S,6S)-1,3,4-trimethyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]acetonitrile
PubChem CID130218698
Molecular FormulaC12H17N3
Molecular Weight203.29 g/mol
Exact Mass203.14
IUPAC Name2-[(3S,6S)-1,3,4-trimethyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]acetonitrile
SMILESCC1=N[C@@H](C)C(C)=C2C[C@@H](CC#N)CN12
InChIInChI=1S/C12H17N3/c1-8-9(2)14-10(3)15-7-11(4-5-13)6-12(8)15/h9,11H,4,6-7H2,1-3H3/t9-,11+/m0/s1
InChIKeyXXQGPIYYTXBFOJ-GXSJLCMTSA-N
XLogP2.32
TPSA39.39 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.29
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S,6S)-1,3,4-trimethyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]acetonitrile?
The IUPAC name of 2-[(3S,6S)-1,3,4-trimethyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]acetonitrile (CID 130218698) is 2-[(3S,6S)-1,3,4-trimethyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]acetonitrile.
What is the SMILES notation for 2-[(3S,6S)-1,3,4-trimethyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]acetonitrile?
The canonical SMILES for 2-[(3S,6S)-1,3,4-trimethyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]acetonitrile is CC1=N[C@@H](C)C(C)=C2C[C@@H](CC#N)CN12.
What is the InChIKey of 2-[(3S,6S)-1,3,4-trimethyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]acetonitrile?
The InChIKey is XXQGPIYYTXBFOJ-GXSJLCMTSA-N. The full InChI is InChI=1S/C12H17N3/c1-8-9(2)14-10(3)15-7-11(4-5-13)6-12(8)15/h9,11H,4,6-7H2,1-3H3/t9-,11+/m0/s1.
What are the key properties of 2-[(3S,6S)-1,3,4-trimethyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]acetonitrile?
2-[(3S,6S)-1,3,4-trimethyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]acetonitrile has a molecular weight of 203.29 g/mol, XLogP of 2.32, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,6S)-1,3,4-trimethyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]acetonitrile is sourced from PubChem (CID 130218698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).