(2S)-2-[3-(pyrimidin-2-ylamino)propylsulfanyl]-1-pyrrolidin-1-ylpropan-1-one

C14H22N4OS — CID 95232489

IUPAC(2S)-2-[3-(pyrimidin-2-ylamino)propylsulfanyl]-1-pyrrolidin-1-ylpropan-1-one
SMILESC[C@H](SCCCNc1ncccn1)C(=O)N1CCCC1
InChIInChI=1S/C14H22N4OS/c1-12(13(19)18-9-2-3-10-18)20-11-5-8-17-14-15-6-4-7-16-14/h4,6-7,12H,2-3,5,8-11H2,1H3,(H,15,16,17)/t12-/m0/s1
InChIKeyCKBBQLYHJJTJGZ-LBPRGKRZSA-N
MW294.42 g/mol
LogP2.02
Rot. Bonds7

About (2S)-2-[3-(pyrimidin-2-ylamino)propylsulfanyl]-1-pyrrolidin-1-ylpropan-1-one

(2S)-2-[3-(pyrimidin-2-ylamino)propylsulfanyl]-1-pyrrolidin-1-ylpropan-1-one (PubChem CID 95232489) has the molecular formula C14H22N4OS and a molecular weight of 294.42 g/mol. Its IUPAC name is (2S)-2-[3-(pyrimidin-2-ylamino)propylsulfanyl]-1-pyrrolidin-1-ylpropan-1-one.

Molecular Properties

Compound Name(2S)-2-[3-(pyrimidin-2-ylamino)propylsulfanyl]-1-pyrrolidin-1-ylpropan-1-one
PubChem CID95232489
Molecular FormulaC14H22N4OS
Molecular Weight294.42 g/mol
Exact Mass294.15
IUPAC Name(2S)-2-[3-(pyrimidin-2-ylamino)propylsulfanyl]-1-pyrrolidin-1-ylpropan-1-one
SMILESC[C@H](SCCCNc1ncccn1)C(=O)N1CCCC1
InChIInChI=1S/C14H22N4OS/c1-12(13(19)18-9-2-3-10-18)20-11-5-8-17-14-15-6-4-7-16-14/h4,6-7,12H,2-3,5,8-11H2,1H3,(H,15,16,17)/t12-/m0/s1
InChIKeyCKBBQLYHJJTJGZ-LBPRGKRZSA-N
XLogP2.02
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.42
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-(pyrimidin-2-ylamino)propylsulfanyl]-1-pyrrolidin-1-ylpropan-1-one?
The IUPAC name of (2S)-2-[3-(pyrimidin-2-ylamino)propylsulfanyl]-1-pyrrolidin-1-ylpropan-1-one (CID 95232489) is (2S)-2-[3-(pyrimidin-2-ylamino)propylsulfanyl]-1-pyrrolidin-1-ylpropan-1-one.
What is the SMILES notation for (2S)-2-[3-(pyrimidin-2-ylamino)propylsulfanyl]-1-pyrrolidin-1-ylpropan-1-one?
The canonical SMILES for (2S)-2-[3-(pyrimidin-2-ylamino)propylsulfanyl]-1-pyrrolidin-1-ylpropan-1-one is C[C@H](SCCCNc1ncccn1)C(=O)N1CCCC1.
What is the InChIKey of (2S)-2-[3-(pyrimidin-2-ylamino)propylsulfanyl]-1-pyrrolidin-1-ylpropan-1-one?
The InChIKey is CKBBQLYHJJTJGZ-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H22N4OS/c1-12(13(19)18-9-2-3-10-18)20-11-5-8-17-14-15-6-4-7-16-14/h4,6-7,12H,2-3,5,8-11H2,1H3,(H,15,16,17)/t12-/m0/s1.
What are the key properties of (2S)-2-[3-(pyrimidin-2-ylamino)propylsulfanyl]-1-pyrrolidin-1-ylpropan-1-one?
(2S)-2-[3-(pyrimidin-2-ylamino)propylsulfanyl]-1-pyrrolidin-1-ylpropan-1-one has a molecular weight of 294.42 g/mol, XLogP of 2.02, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-(pyrimidin-2-ylamino)propylsulfanyl]-1-pyrrolidin-1-ylpropan-1-one is sourced from PubChem (CID 95232489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).