5-[(2-chloropyrimidin-5-yl)methyl]-2-ethyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole

C13H19ClN4 — CID 122668562

IUPAC5-[(2-chloropyrimidin-5-yl)methyl]-2-ethyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
SMILESCCN1CC2CN(Cc3cnc(Cl)nc3)CC2C1
InChIInChI=1S/C13H19ClN4/c1-2-17-6-11-8-18(9-12(11)7-17)5-10-3-15-13(14)16-4-10/h3-4,11-12H,2,5-9H2,1H3
InChIKeyFWHQOXGEYCWXSM-UHFFFAOYSA-N
MW266.78 g/mol
LogP1.51
Rot. Bonds3

About 5-[(2-chloropyrimidin-5-yl)methyl]-2-ethyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole

5-[(2-chloropyrimidin-5-yl)methyl]-2-ethyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole (PubChem CID 122668562) has the molecular formula C13H19ClN4 and a molecular weight of 266.78 g/mol. Its IUPAC name is 5-[(2-chloropyrimidin-5-yl)methyl]-2-ethyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole.

Molecular Properties

Compound Name5-[(2-chloropyrimidin-5-yl)methyl]-2-ethyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
PubChem CID122668562
Molecular FormulaC13H19ClN4
Molecular Weight266.78 g/mol
Exact Mass266.13
IUPAC Name5-[(2-chloropyrimidin-5-yl)methyl]-2-ethyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
SMILESCCN1CC2CN(Cc3cnc(Cl)nc3)CC2C1
InChIInChI=1S/C13H19ClN4/c1-2-17-6-11-8-18(9-12(11)7-17)5-10-3-15-13(14)16-4-10/h3-4,11-12H,2,5-9H2,1H3
InChIKeyFWHQOXGEYCWXSM-UHFFFAOYSA-N
XLogP1.51
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.78
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(5S)-2-[(2-tert-butylpyrimidin-5-yl)methyl]-7-methyl-2,7-diazaspiro[4.4]nonane
CID 164637020
5-Chloro-2-[3-(fluoromethyl)-4-methylpyrrolidin-1-yl]pyrimidine
CID 68350238
5-chloro-2-[(3R,4S)-3-(fluoromethyl)-4-methylpyrrolidin-1-yl]pyrimidine
CID 68350263
2-[3-(Fluoromethyl)-4-methylpyrrolidin-1-yl]pyrimidine-5-carbonitrile
CID 68350330
2-[(3R,4S)-3-(fluoromethyl)-4-methylpyrrolidin-1-yl]-5-methylpyrimidine
CID 117878131
2-[(3R,4S)-3-(fluoromethyl)-4-methylpyrrolidin-1-yl]pyrimidine-5-carbonitrile
CID 117883349
2-[(3R,4S)-3-(fluoromethyl)-4-propan-2-ylpyrrolidin-1-yl]-5-methylpyrimidine
CID 117969319
2-[3-(Fluoromethyl)-4-methylpyrrolidin-1-yl]-5-methylpyrimidine
CID 124002770
5-[5-(Trifluoromethyl)pyrimidin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carbaldehyde
CID 153960173
2-chloro-5-fluoro-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]pyrimidin-4-amine
CID 79075794
(3aR,6aS)-5-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 97376814
5-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 115749971

Frequently Asked Questions

What is the IUPAC name of 5-[(2-chloropyrimidin-5-yl)methyl]-2-ethyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The IUPAC name of 5-[(2-chloropyrimidin-5-yl)methyl]-2-ethyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole (CID 122668562) is 5-[(2-chloropyrimidin-5-yl)methyl]-2-ethyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole.
What is the SMILES notation for 5-[(2-chloropyrimidin-5-yl)methyl]-2-ethyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The canonical SMILES for 5-[(2-chloropyrimidin-5-yl)methyl]-2-ethyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole is CCN1CC2CN(Cc3cnc(Cl)nc3)CC2C1.
What is the InChIKey of 5-[(2-chloropyrimidin-5-yl)methyl]-2-ethyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The InChIKey is FWHQOXGEYCWXSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN4/c1-2-17-6-11-8-18(9-12(11)7-17)5-10-3-15-13(14)16-4-10/h3-4,11-12H,2,5-9H2,1H3.
What are the key properties of 5-[(2-chloropyrimidin-5-yl)methyl]-2-ethyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
5-[(2-chloropyrimidin-5-yl)methyl]-2-ethyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole has a molecular weight of 266.78 g/mol, XLogP of 1.51, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-chloropyrimidin-5-yl)methyl]-2-ethyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole is sourced from PubChem (CID 122668562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).