(3aS,6aS)-1-[(2-propylsulfanylpyrimidin-5-yl)methyl]-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole

C14H22N4S — CID 70748701

IUPAC(3aS,6aS)-1-[(2-propylsulfanylpyrimidin-5-yl)methyl]-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole
SMILESCCCSc1ncc(CN2CC[C@H]3CNC[C@H]32)cn1
InChIInChI=1S/C14H22N4S/c1-2-5-19-14-16-6-11(7-17-14)10-18-4-3-12-8-15-9-13(12)18/h6-7,12-13,15H,2-5,8-10H2,1H3/t12-,13+/m0/s1
InChIKeyNRDNJKFYHWEPCO-QWHCGFSZSA-N
MW278.42 g/mol
LogP1.77
Rot. Bonds5

About (3aS,6aS)-1-[(2-propylsulfanylpyrimidin-5-yl)methyl]-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole

(3aS,6aS)-1-[(2-propylsulfanylpyrimidin-5-yl)methyl]-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole (PubChem CID 70748701) has the molecular formula C14H22N4S and a molecular weight of 278.42 g/mol. Its IUPAC name is (3aS,6aS)-1-[(2-propylsulfanylpyrimidin-5-yl)methyl]-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole.

Molecular Properties

Compound Name(3aS,6aS)-1-[(2-propylsulfanylpyrimidin-5-yl)methyl]-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole
PubChem CID70748701
Molecular FormulaC14H22N4S
Molecular Weight278.42 g/mol
Exact Mass278.16
IUPAC Name(3aS,6aS)-1-[(2-propylsulfanylpyrimidin-5-yl)methyl]-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole
SMILESCCCSc1ncc(CN2CC[C@H]3CNC[C@H]32)cn1
InChIInChI=1S/C14H22N4S/c1-2-5-19-14-16-6-11(7-17-14)10-18-4-3-12-8-15-9-13(12)18/h6-7,12-13,15H,2-5,8-10H2,1H3/t12-,13+/m0/s1
InChIKeyNRDNJKFYHWEPCO-QWHCGFSZSA-N
XLogP1.77
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.42
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3aS,6aS)-1-[(2-propylsulfanylpyrimidin-5-yl)methyl]-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole with MolForge

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Launch Full Analysis

Related Compounds

2-{[2-(Propylthio)pyrimidin-5-yl]methyl}-2,8-diazaspiro[4.5]decane
CID 56712606
7-{[2-(Propylthio)pyrimidin-5-yl]methyl}-2,7-diazaspiro[4.5]decane
CID 56757294
(3aS,6aS)-1-(5-fluoropyrimidin-2-yl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole
CID 104606294
N-[[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]methyl]thian-3-amine
CID 128972039
N-[[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]methyl]thiolan-3-amine
CID 128972048
N-[[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]methyl]thian-4-amine
CID 128995146
(3S)-N-[[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]methyl]thiolan-3-amine
CID 129342819
(3R)-N-[[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]methyl]thiolan-3-amine
CID 129342820
(3S)-N-[[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]methyl]thian-3-amine
CID 129342895
(3R)-N-[[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]methyl]thian-3-amine
CID 129342896
1-(1-{[2-(Propylthio)pyrimidin-5-yl]methyl}pyrrolidin-3-yl)methanamine
CID 56711428
(3aR,6aS)-1-(4-methylsulfanylpyrimidin-2-yl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole
CID 169692585

Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-1-[(2-propylsulfanylpyrimidin-5-yl)methyl]-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole?
The IUPAC name of (3aS,6aS)-1-[(2-propylsulfanylpyrimidin-5-yl)methyl]-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole (CID 70748701) is (3aS,6aS)-1-[(2-propylsulfanylpyrimidin-5-yl)methyl]-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole.
What is the SMILES notation for (3aS,6aS)-1-[(2-propylsulfanylpyrimidin-5-yl)methyl]-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole?
The canonical SMILES for (3aS,6aS)-1-[(2-propylsulfanylpyrimidin-5-yl)methyl]-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole is CCCSc1ncc(CN2CC[C@H]3CNC[C@H]32)cn1.
What is the InChIKey of (3aS,6aS)-1-[(2-propylsulfanylpyrimidin-5-yl)methyl]-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole?
The InChIKey is NRDNJKFYHWEPCO-QWHCGFSZSA-N. The full InChI is InChI=1S/C14H22N4S/c1-2-5-19-14-16-6-11(7-17-14)10-18-4-3-12-8-15-9-13(12)18/h6-7,12-13,15H,2-5,8-10H2,1H3/t12-,13+/m0/s1.
What are the key properties of (3aS,6aS)-1-[(2-propylsulfanylpyrimidin-5-yl)methyl]-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole?
(3aS,6aS)-1-[(2-propylsulfanylpyrimidin-5-yl)methyl]-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole has a molecular weight of 278.42 g/mol, XLogP of 1.77, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-1-[(2-propylsulfanylpyrimidin-5-yl)methyl]-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole is sourced from PubChem (CID 70748701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).