4-(2,5-dimethoxyphenyl)-1-methyl-6-(2-piperidin-1-ylethyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione

C22H30N4O4 — CID 42789217

IUPAC4-(2,5-dimethoxyphenyl)-1-methyl-6-(2-piperidin-1-ylethyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
SMILESCOc1ccc(OC)c(C2NC(=O)N(C)C3=C2C(=O)N(CCN2CCCCC2)C3)c1
InChIInChI=1S/C22H30N4O4/c1-24-17-14-26(12-11-25-9-5-4-6-10-25)21(27)19(17)20(23-22(24)28)16-13-15(29-2)7-8-18(16)30-3/h7-8,13,20H,4-6,9-12,14H2,1-3H3,(H,23,28)
InChIKeyAHBXISTUSNBPIJ-UHFFFAOYSA-N
MW414.51 g/mol
LogP1.98
Rot. Bonds6

About 4-(2,5-dimethoxyphenyl)-1-methyl-6-(2-piperidin-1-ylethyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione

4-(2,5-dimethoxyphenyl)-1-methyl-6-(2-piperidin-1-ylethyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione (PubChem CID 42789217) has the molecular formula C22H30N4O4 and a molecular weight of 414.51 g/mol. Its IUPAC name is 4-(2,5-dimethoxyphenyl)-1-methyl-6-(2-piperidin-1-ylethyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione.

Molecular Properties

Compound Name4-(2,5-dimethoxyphenyl)-1-methyl-6-(2-piperidin-1-ylethyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
PubChem CID42789217
Molecular FormulaC22H30N4O4
Molecular Weight414.51 g/mol
Exact Mass414.23
IUPAC Name4-(2,5-dimethoxyphenyl)-1-methyl-6-(2-piperidin-1-ylethyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
SMILESCOc1ccc(OC)c(C2NC(=O)N(C)C3=C2C(=O)N(CCN2CCCCC2)C3)c1
InChIInChI=1S/C22H30N4O4/c1-24-17-14-26(12-11-25-9-5-4-6-10-25)21(27)19(17)20(23-22(24)28)16-13-15(29-2)7-8-18(16)30-3/h7-8,13,20H,4-6,9-12,14H2,1-3H3,(H,23,28)
InChIKeyAHBXISTUSNBPIJ-UHFFFAOYSA-N
XLogP1.98
TPSA74.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(2,5-dimethoxyphenyl)-6-[2-(dimethylamino)ethyl]-1-methyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 42789221
(4R)-1-methyl-6-(2-pyrrolidin-1-ylethyl)-4-(2,4,5-trifluorophenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 7249483
(4S)-4-(2-methoxyphenyl)-1-methyl-6-(3-oxo-3-piperidin-1-ylpropyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 93004910
1-methyl-4-(3-phenylmethoxyphenyl)-6-(2-piperidin-1-ylethyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 42789230
1-methyl-6-(2-piperidin-1-ylethyl)-4-[4-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 4682813
(4S)-6-cyclohexyl-4-(2,5-dimethoxyphenyl)-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 7350841
6-[2-(3,4-dimethoxyphenyl)ethyl]-4-(2,4-dimethylphenyl)-1-methyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 4648270
(4R)-4-(2,5-dimethoxyphenyl)-6-(3-methylbutyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
CID 41014646
(4S)-6-butyl-4-(2,3-dimethoxyphenyl)-1-methyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 7347778
(4S)-6-benzyl-4-(3-methoxyphenyl)-1-methyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 7202205
N-cyclohexyl-2-[4-(2-methoxyphenyl)-1-methyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]acetamide
CID 46168373
6-[2-(4-methoxyphenyl)ethyl]-1-methyl-4-phenyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 43995228

Frequently Asked Questions

What is the IUPAC name of 4-(2,5-dimethoxyphenyl)-1-methyl-6-(2-piperidin-1-ylethyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione?
The IUPAC name of 4-(2,5-dimethoxyphenyl)-1-methyl-6-(2-piperidin-1-ylethyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione (CID 42789217) is 4-(2,5-dimethoxyphenyl)-1-methyl-6-(2-piperidin-1-ylethyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione.
What is the SMILES notation for 4-(2,5-dimethoxyphenyl)-1-methyl-6-(2-piperidin-1-ylethyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione?
The canonical SMILES for 4-(2,5-dimethoxyphenyl)-1-methyl-6-(2-piperidin-1-ylethyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione is COc1ccc(OC)c(C2NC(=O)N(C)C3=C2C(=O)N(CCN2CCCCC2)C3)c1.
What is the InChIKey of 4-(2,5-dimethoxyphenyl)-1-methyl-6-(2-piperidin-1-ylethyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione?
The InChIKey is AHBXISTUSNBPIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O4/c1-24-17-14-26(12-11-25-9-5-4-6-10-25)21(27)19(17)20(23-22(24)28)16-13-15(29-2)7-8-18(16)30-3/h7-8,13,20H,4-6,9-12,14H2,1-3H3,(H,23,28).
What are the key properties of 4-(2,5-dimethoxyphenyl)-1-methyl-6-(2-piperidin-1-ylethyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione?
4-(2,5-dimethoxyphenyl)-1-methyl-6-(2-piperidin-1-ylethyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione has a molecular weight of 414.51 g/mol, XLogP of 1.98, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-dimethoxyphenyl)-1-methyl-6-(2-piperidin-1-ylethyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione is sourced from PubChem (CID 42789217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).