[(3aR,4S,6aS)-4-(2-methylphenyl)-2-pyrimidin-4-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(furan-2-yl)methanone

C22H22N4O2 — CID 171911265

IUPAC[(3aR,4S,6aS)-4-(2-methylphenyl)-2-pyrimidin-4-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(furan-2-yl)methanone
SMILESCc1ccccc1[C@@H]1[C@H]2CN(c3ccncn3)C[C@H]2CN1C(=O)c1ccco1
InChIInChI=1S/C22H22N4O2/c1-15-5-2-3-6-17(15)21-18-13-25(20-8-9-23-14-24-20)11-16(18)12-26(21)22(27)19-7-4-10-28-19/h2-10,14,16,18,21H,11-13H2,1H3/t16-,18-,21+/m0/s1
InChIKeyXROXRQRWFDEACE-DJPFJPOOSA-N
MW374.44 g/mol
LogP3.33
Rot. Bonds3

About [(3aR,4S,6aS)-4-(2-methylphenyl)-2-pyrimidin-4-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(furan-2-yl)methanone

[(3aR,4S,6aS)-4-(2-methylphenyl)-2-pyrimidin-4-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(furan-2-yl)methanone (PubChem CID 171911265) has the molecular formula C22H22N4O2 and a molecular weight of 374.44 g/mol. Its IUPAC name is [(3aR,4S,6aS)-4-(2-methylphenyl)-2-pyrimidin-4-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(furan-2-yl)methanone.

Molecular Properties

Compound Name[(3aR,4S,6aS)-4-(2-methylphenyl)-2-pyrimidin-4-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(furan-2-yl)methanone
PubChem CID171911265
Molecular FormulaC22H22N4O2
Molecular Weight374.44 g/mol
Exact Mass374.17
IUPAC Name[(3aR,4S,6aS)-4-(2-methylphenyl)-2-pyrimidin-4-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(furan-2-yl)methanone
SMILESCc1ccccc1[C@@H]1[C@H]2CN(c3ccncn3)C[C@H]2CN1C(=O)c1ccco1
InChIInChI=1S/C22H22N4O2/c1-15-5-2-3-6-17(15)21-18-13-25(20-8-9-23-14-24-20)11-16(18)12-26(21)22(27)19-7-4-10-28-19/h2-10,14,16,18,21H,11-13H2,1H3/t16-,18-,21+/m0/s1
InChIKeyXROXRQRWFDEACE-DJPFJPOOSA-N
XLogP3.33
TPSA62.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(3aR,4S,6aS)-4-(2-methylphenyl)-2-(2-methylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(3-methyl-1,2-oxazol-5-yl)methanone
CID 171908147
[(3aR,4R,6aS)-4-(2-methylphenyl)-2-(2-propan-2-ylsulfanylethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(furan-2-yl)methanone
CID 171914464
[(3aR,4R,6aS)-4-(2-methylphenyl)-2-pyridin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(4-chloro-1-methylpyrrol-2-yl)methanone
CID 171911672
[(3aR,4S,6aR)-4-(2-methylphenyl)-2-(1,3,4-thiadiazol-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-phenylmethanone
CID 170502609
[(3aR,4S,6aS)-2-(3-fluoro-2-pyridinyl)-4-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
CID 171386718
2-[(3aR,4S,6aS)-4-(2-methylphenyl)-5-(2-methylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]acetic acid
CID 171913047
1-[(3aR,4S,6aS)-4-(2-methylphenyl)-2-(1,3-oxazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3-methoxypropan-1-one
CID 170511769
[(3aR,4S,6aS)-4-(2-methylphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(1,2-oxazol-5-yl)methanone;hydrochloride
CID 171706818
[(3aR,4R,6aS)-4-(4-methoxyphenyl)-2-pyridin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-phenylmethanone
CID 171909788
[(3aR,4S,6aS)-4-(2-methylphenyl)-2-(oxan-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-pyridin-3-ylmethanone
CID 171908837
(3aS,4R,6aR)-N,N-dimethyl-4-(2-methylphenyl)-2-(pyrazine-2-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide
CID 166615308
1-[(3aR,4S,6aS)-2-cyclopentyl-4-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3-pyridin-3-ylpropan-1-one
CID 170509065

Frequently Asked Questions

What is the IUPAC name of [(3aR,4S,6aS)-4-(2-methylphenyl)-2-pyrimidin-4-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(furan-2-yl)methanone?
The IUPAC name of [(3aR,4S,6aS)-4-(2-methylphenyl)-2-pyrimidin-4-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(furan-2-yl)methanone (CID 171911265) is [(3aR,4S,6aS)-4-(2-methylphenyl)-2-pyrimidin-4-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(furan-2-yl)methanone.
What is the SMILES notation for [(3aR,4S,6aS)-4-(2-methylphenyl)-2-pyrimidin-4-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(furan-2-yl)methanone?
The canonical SMILES for [(3aR,4S,6aS)-4-(2-methylphenyl)-2-pyrimidin-4-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(furan-2-yl)methanone is Cc1ccccc1[C@@H]1[C@H]2CN(c3ccncn3)C[C@H]2CN1C(=O)c1ccco1.
What is the InChIKey of [(3aR,4S,6aS)-4-(2-methylphenyl)-2-pyrimidin-4-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(furan-2-yl)methanone?
The InChIKey is XROXRQRWFDEACE-DJPFJPOOSA-N. The full InChI is InChI=1S/C22H22N4O2/c1-15-5-2-3-6-17(15)21-18-13-25(20-8-9-23-14-24-20)11-16(18)12-26(21)22(27)19-7-4-10-28-19/h2-10,14,16,18,21H,11-13H2,1H3/t16-,18-,21+/m0/s1.
What are the key properties of [(3aR,4S,6aS)-4-(2-methylphenyl)-2-pyrimidin-4-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(furan-2-yl)methanone?
[(3aR,4S,6aS)-4-(2-methylphenyl)-2-pyrimidin-4-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(furan-2-yl)methanone has a molecular weight of 374.44 g/mol, XLogP of 3.33, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4S,6aS)-4-(2-methylphenyl)-2-pyrimidin-4-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(furan-2-yl)methanone is sourced from PubChem (CID 171911265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).