2-[[(3aS,6aR)-2,3a-dimethyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]methyl]-4-methyl-1H-pyrimidin-6-one

C14H22N4O — CID 136585988

IUPAC2-[[(3aS,6aR)-2,3a-dimethyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]methyl]-4-methyl-1H-pyrimidin-6-one
SMILESCc1cc(=O)[nH]c(CN2C[C@H]3CN(C)C[C@@]3(C)C2)n1
InChIInChI=1S/C14H22N4O/c1-10-4-13(19)16-12(15-10)7-18-6-11-5-17(3)8-14(11,2)9-18/h4,11H,5-9H2,1-3H3,(H,15,16,19)/t11-,14+/m1/s1
InChIKeyAPRGBMASINFWDA-RISCZKNCSA-N
MW262.36 g/mol
LogP0.46
Rot. Bonds2

About 2-[[(3aS,6aR)-2,3a-dimethyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]methyl]-4-methyl-1H-pyrimidin-6-one

2-[[(3aS,6aR)-2,3a-dimethyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]methyl]-4-methyl-1H-pyrimidin-6-one (PubChem CID 136585988) has the molecular formula C14H22N4O and a molecular weight of 262.36 g/mol. Its IUPAC name is 2-[[(3aS,6aR)-2,3a-dimethyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]methyl]-4-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[[(3aS,6aR)-2,3a-dimethyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]methyl]-4-methyl-1H-pyrimidin-6-one
PubChem CID136585988
Molecular FormulaC14H22N4O
Molecular Weight262.36 g/mol
Exact Mass262.18
IUPAC Name2-[[(3aS,6aR)-2,3a-dimethyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]methyl]-4-methyl-1H-pyrimidin-6-one
SMILESCc1cc(=O)[nH]c(CN2C[C@H]3CN(C)C[C@@]3(C)C2)n1
InChIInChI=1S/C14H22N4O/c1-10-4-13(19)16-12(15-10)7-18-6-11-5-17(3)8-14(11,2)9-18/h4,11H,5-9H2,1-3H3,(H,15,16,19)/t11-,14+/m1/s1
InChIKeyAPRGBMASINFWDA-RISCZKNCSA-N
XLogP0.46
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.36
LogP ≤ 50.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[[(3aS,6aR)-2,3a-dimethyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]methyl]-4-methyl-1H-pyrimidin-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[(3aS,6aR)-2,3a-dimethyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]methyl]-4-methyl-1H-pyrimidin-6-one?
The IUPAC name of 2-[[(3aS,6aR)-2,3a-dimethyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]methyl]-4-methyl-1H-pyrimidin-6-one (CID 136585988) is 2-[[(3aS,6aR)-2,3a-dimethyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]methyl]-4-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[[(3aS,6aR)-2,3a-dimethyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]methyl]-4-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[[(3aS,6aR)-2,3a-dimethyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]methyl]-4-methyl-1H-pyrimidin-6-one is Cc1cc(=O)[nH]c(CN2C[C@H]3CN(C)C[C@@]3(C)C2)n1.
What is the InChIKey of 2-[[(3aS,6aR)-2,3a-dimethyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]methyl]-4-methyl-1H-pyrimidin-6-one?
The InChIKey is APRGBMASINFWDA-RISCZKNCSA-N. The full InChI is InChI=1S/C14H22N4O/c1-10-4-13(19)16-12(15-10)7-18-6-11-5-17(3)8-14(11,2)9-18/h4,11H,5-9H2,1-3H3,(H,15,16,19)/t11-,14+/m1/s1.
What are the key properties of 2-[[(3aS,6aR)-2,3a-dimethyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]methyl]-4-methyl-1H-pyrimidin-6-one?
2-[[(3aS,6aR)-2,3a-dimethyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]methyl]-4-methyl-1H-pyrimidin-6-one has a molecular weight of 262.36 g/mol, XLogP of 0.46, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3aS,6aR)-2,3a-dimethyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]methyl]-4-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 136585988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).