5-[4-(2-chloropropan-2-yl)-6-methylpyrimidin-2-yl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole

C14H21ClN4 — CID 174180968

IUPAC5-[4-(2-chloropropan-2-yl)-6-methylpyrimidin-2-yl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
SMILESCc1cc(C(C)(C)Cl)nc(N2CC3CNCC3C2)n1
InChIInChI=1S/C14H21ClN4/c1-9-4-12(14(2,3)15)18-13(17-9)19-7-10-5-16-6-11(10)8-19/h4,10-11,16H,5-8H2,1-3H3
InChIKeyROXNRNQVBDBWIW-UHFFFAOYSA-N
MW280.80 g/mol
LogP1.91
Rot. Bonds2

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

5-[4-(2-chloropropan-2-yl)-6-methylpyrimidin-2-yl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole (PubChem CID 174180968) has the molecular formula C14H21ClN4 and a molecular weight of 280.80 g/mol. Its IUPAC name is 5-[4-(2-chloropropan-2-yl)-6-methylpyrimidin-2-yl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole.

Molecular Properties

Compound Name5-[4-(2-chloropropan-2-yl)-6-methylpyrimidin-2-yl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
PubChem CID174180968
Molecular FormulaC14H21ClN4
Molecular Weight280.80 g/mol
Exact Mass280.15
IUPAC Name5-[4-(2-chloropropan-2-yl)-6-methylpyrimidin-2-yl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
SMILESCc1cc(C(C)(C)Cl)nc(N2CC3CNCC3C2)n1
InChIInChI=1S/C14H21ClN4/c1-9-4-12(14(2,3)15)18-13(17-9)19-7-10-5-16-6-11(10)8-19/h4,10-11,16H,5-8H2,1-3H3
InChIKeyROXNRNQVBDBWIW-UHFFFAOYSA-N
XLogP1.91
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.80
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3aS,6aR)-5-[4-(2-hydroxypropan-2-yl)-6-methylpyrimidin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carbaldehyde
CID 175965195
5-(5-chloro-4-methylpyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 141304217
2-(azetidin-3-yl)-4-tert-butyl-6-methylpyrimidine
CID 116893271
7-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine
CID 60916273
5-(3,6-dimethylpyrazin-2-yl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 66210482
2-[6-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-3-fluoro-4-methyl-2-pyridinyl]propan-2-ol
CID 174180982
7-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2,3,5-trimethylpyrazolo[1,5-a]pyrimidine;dihydrochloride
CID 154894543
(3aS)-5-(4-methylphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 175383255
2-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-6-methylpyrimidine-4-carbonitrile
CID 107552749
(3aS,6aR)-5-(5-tert-butyl-2-pyridinyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 114042499
5-(5-tert-butyl-2-pyridinyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 107875138
[4-fluoro-2-(triazol-2-yl)phenyl]-[2-[4-(2-hydroxypropan-2-yl)-6-methylpyrimidin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone
CID 174172588

Frequently Asked Questions

What is the IUPAC name of 5-[4-(2-chloropropan-2-yl)-6-methylpyrimidin-2-yl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The IUPAC name of 5-[4-(2-chloropropan-2-yl)-6-methylpyrimidin-2-yl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole (CID 174180968) is 5-[4-(2-chloropropan-2-yl)-6-methylpyrimidin-2-yl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole.
What is the SMILES notation for 5-[4-(2-chloropropan-2-yl)-6-methylpyrimidin-2-yl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The canonical SMILES for 5-[4-(2-chloropropan-2-yl)-6-methylpyrimidin-2-yl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole is Cc1cc(C(C)(C)Cl)nc(N2CC3CNCC3C2)n1.
What is the InChIKey of 5-[4-(2-chloropropan-2-yl)-6-methylpyrimidin-2-yl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The InChIKey is ROXNRNQVBDBWIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClN4/c1-9-4-12(14(2,3)15)18-13(17-9)19-7-10-5-16-6-11(10)8-19/h4,10-11,16H,5-8H2,1-3H3.
What are the key properties of 5-[4-(2-chloropropan-2-yl)-6-methylpyrimidin-2-yl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
5-[4-(2-chloropropan-2-yl)-6-methylpyrimidin-2-yl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole has a molecular weight of 280.80 g/mol, XLogP of 1.91, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(2-chloropropan-2-yl)-6-methylpyrimidin-2-yl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole is sourced from PubChem (CID 174180968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).