4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidine-2-carbonitrile

C12H16N4O — CID 170183937

IUPAC4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidine-2-carbonitrile
SMILESC[C@H](Oc1ccnc(C#N)n1)[C@@H]1CCCN1C
InChIInChI=1S/C12H16N4O/c1-9(10-4-3-7-16(10)2)17-12-5-6-14-11(8-13)15-12/h5-6,9-10H,3-4,7H2,1-2H3/t9-,10-/m0/s1
InChIKeyTWJHQGNLLANGON-UWVGGRQHSA-N
MW232.29 g/mol
LogP1.21
Rot. Bonds3

About 4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidine-2-carbonitrile

4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidine-2-carbonitrile (PubChem CID 170183937) has the molecular formula C12H16N4O and a molecular weight of 232.29 g/mol. Its IUPAC name is 4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidine-2-carbonitrile.

Molecular Properties

Compound Name4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidine-2-carbonitrile
PubChem CID170183937
Molecular FormulaC12H16N4O
Molecular Weight232.29 g/mol
Exact Mass232.13
IUPAC Name4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidine-2-carbonitrile
SMILESC[C@H](Oc1ccnc(C#N)n1)[C@@H]1CCCN1C
InChIInChI=1S/C12H16N4O/c1-9(10-4-3-7-16(10)2)17-12-5-6-14-11(8-13)15-12/h5-6,9-10H,3-4,7H2,1-2H3/t9-,10-/m0/s1
InChIKeyTWJHQGNLLANGON-UWVGGRQHSA-N
XLogP1.21
TPSA62.04 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.29
LogP ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidine-2-carbonitrile?
The IUPAC name of 4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidine-2-carbonitrile (CID 170183937) is 4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidine-2-carbonitrile.
What is the SMILES notation for 4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidine-2-carbonitrile?
The canonical SMILES for 4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidine-2-carbonitrile is C[C@H](Oc1ccnc(C#N)n1)[C@@H]1CCCN1C.
What is the InChIKey of 4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidine-2-carbonitrile?
The InChIKey is TWJHQGNLLANGON-UWVGGRQHSA-N. The full InChI is InChI=1S/C12H16N4O/c1-9(10-4-3-7-16(10)2)17-12-5-6-14-11(8-13)15-12/h5-6,9-10H,3-4,7H2,1-2H3/t9-,10-/m0/s1.
What are the key properties of 4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidine-2-carbonitrile?
4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidine-2-carbonitrile has a molecular weight of 232.29 g/mol, XLogP of 1.21, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidine-2-carbonitrile is sourced from PubChem (CID 170183937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).