(3aS,6aR)-2-[(1-methylimidazol-2-yl)methyl]-5-pyrimidin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole

C15H20N6 — CID 97457917

IUPAC(3aS,6aR)-2-[(1-methylimidazol-2-yl)methyl]-5-pyrimidin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
SMILESCn1ccnc1CN1C[C@@H]2CN(c3ncccn3)C[C@@H]2C1
InChIInChI=1S/C15H20N6/c1-19-6-5-16-14(19)11-20-7-12-9-21(10-13(12)8-20)15-17-3-2-4-18-15/h2-6,12-13H,7-11H2,1H3/t12-,13+
InChIKeyIOCNSNZFSVLJRJ-BETUJISGSA-N
MW284.37 g/mol
LogP0.78
Rot. Bonds3

About (3aS,6aR)-2-[(1-methylimidazol-2-yl)methyl]-5-pyrimidin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole

(3aS,6aR)-2-[(1-methylimidazol-2-yl)methyl]-5-pyrimidin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole (PubChem CID 97457917) has the molecular formula C15H20N6 and a molecular weight of 284.37 g/mol. Its IUPAC name is (3aS,6aR)-2-[(1-methylimidazol-2-yl)methyl]-5-pyrimidin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole.

Molecular Properties

Compound Name(3aS,6aR)-2-[(1-methylimidazol-2-yl)methyl]-5-pyrimidin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
PubChem CID97457917
Molecular FormulaC15H20N6
Molecular Weight284.37 g/mol
Exact Mass284.17
IUPAC Name(3aS,6aR)-2-[(1-methylimidazol-2-yl)methyl]-5-pyrimidin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
SMILESCn1ccnc1CN1C[C@@H]2CN(c3ncccn3)C[C@@H]2C1
InChIInChI=1S/C15H20N6/c1-19-6-5-16-14(19)11-20-7-12-9-21(10-13(12)8-20)15-17-3-2-4-18-15/h2-6,12-13H,7-11H2,1H3/t12-,13+
InChIKeyIOCNSNZFSVLJRJ-BETUJISGSA-N
XLogP0.78
TPSA50.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.37
LogP ≤ 50.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (3aS,6aR)-2-[(1-methylimidazol-2-yl)methyl]-5-pyrimidin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole with MolForge

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Related Compounds

(2R)-1-[(1-methylimidazol-2-yl)methyl]-4-pyrimidin-2-ylpiperazine-2-carboxylic acid
CID 95509884
(2S)-1-[(1-methylimidazol-2-yl)methyl]-4-pyrimidin-2-ylpiperazine-2-carboxylic acid
CID 98769766
(3aS,6aR)-2-[(2-methoxy-3-pyridinyl)methyl]-5-pyrimidin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 97457922
(3S,4R)-1-[(1-methylimidazol-2-yl)methyl]-4-(pyridin-2-ylmethyl)pyrrolidin-3-ol
CID 134699950
(3aS,6aR)-5-(cyclopropylmethyl)-2-[(1-methylimidazol-2-yl)methyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
CID 124816637
(3aR,6aR)-5-pyrimidin-2-yl-2-(thiophen-3-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 97377083
(5S)-10-[(1-methylimidazol-2-yl)methyl]-2-pyrimidin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecane
CID 97472318
10-[(1-methylimidazol-2-yl)methyl]-2-pyrimidin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecane
CID 131649078
(3aR,4R,7aS)-4-ethyl-2-[(1-methylimidazol-2-yl)methyl]-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol
CID 135087494
3,5-dimethyl-1-[1-[(1-methylimidazol-2-yl)methyl]azetidin-3-yl]pyrazole
CID 86775120
N-methyl-1-[(1-methylimidazol-2-yl)methyl]piperidin-4-amine
CID 63295696
1-[(1-methylimidazol-2-yl)methyl]piperidine-4-carboxylic acid
CID 42961844

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-2-[(1-methylimidazol-2-yl)methyl]-5-pyrimidin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The IUPAC name of (3aS,6aR)-2-[(1-methylimidazol-2-yl)methyl]-5-pyrimidin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole (CID 97457917) is (3aS,6aR)-2-[(1-methylimidazol-2-yl)methyl]-5-pyrimidin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole.
What is the SMILES notation for (3aS,6aR)-2-[(1-methylimidazol-2-yl)methyl]-5-pyrimidin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The canonical SMILES for (3aS,6aR)-2-[(1-methylimidazol-2-yl)methyl]-5-pyrimidin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole is Cn1ccnc1CN1C[C@@H]2CN(c3ncccn3)C[C@@H]2C1.
What is the InChIKey of (3aS,6aR)-2-[(1-methylimidazol-2-yl)methyl]-5-pyrimidin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The InChIKey is IOCNSNZFSVLJRJ-BETUJISGSA-N. The full InChI is InChI=1S/C15H20N6/c1-19-6-5-16-14(19)11-20-7-12-9-21(10-13(12)8-20)15-17-3-2-4-18-15/h2-6,12-13H,7-11H2,1H3/t12-,13+.
What are the key properties of (3aS,6aR)-2-[(1-methylimidazol-2-yl)methyl]-5-pyrimidin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
(3aS,6aR)-2-[(1-methylimidazol-2-yl)methyl]-5-pyrimidin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole has a molecular weight of 284.37 g/mol, XLogP of 0.78, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-2-[(1-methylimidazol-2-yl)methyl]-5-pyrimidin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole is sourced from PubChem (CID 97457917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).