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

C20H24Cl2N4O2 — CID 7417024

IUPAC(4S)-4-(3,4-dichlorophenyl)-1-methyl-6-(2-piperidin-1-ylethyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
SMILESCN1C(=O)N[C@@H](c2ccc(Cl)c(Cl)c2)C2=C1CN(CCN1CCCCC1)C2=O
InChIInChI=1S/C20H24Cl2N4O2/c1-24-16-12-26(10-9-25-7-3-2-4-8-25)19(27)17(16)18(23-20(24)28)13-5-6-14(21)15(22)11-13/h5-6,11,18H,2-4,7-10,12H2,1H3,(H,23,28)/t18-/m0/s1
InChIKeyRDGMEXAOTFDBJJ-SFHVURJKSA-N
MW423.34 g/mol
LogP3.27
Rot. Bonds4

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

(4S)-4-(3,4-dichlorophenyl)-1-methyl-6-(2-piperidin-1-ylethyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione (PubChem CID 7417024) has the molecular formula C20H24Cl2N4O2 and a molecular weight of 423.34 g/mol. Its IUPAC name is (4S)-4-(3,4-dichlorophenyl)-1-methyl-6-(2-piperidin-1-ylethyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione.

Molecular Properties

Compound Name(4S)-4-(3,4-dichlorophenyl)-1-methyl-6-(2-piperidin-1-ylethyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
PubChem CID7417024
Molecular FormulaC20H24Cl2N4O2
Molecular Weight423.34 g/mol
Exact Mass422.13
IUPAC Name(4S)-4-(3,4-dichlorophenyl)-1-methyl-6-(2-piperidin-1-ylethyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
SMILESCN1C(=O)N[C@@H](c2ccc(Cl)c(Cl)c2)C2=C1CN(CCN1CCCCC1)C2=O
InChIInChI=1S/C20H24Cl2N4O2/c1-24-16-12-26(10-9-25-7-3-2-4-8-25)19(27)17(16)18(23-20(24)28)13-5-6-14(21)15(22)11-13/h5-6,11,18H,2-4,7-10,12H2,1H3,(H,23,28)/t18-/m0/s1
InChIKeyRDGMEXAOTFDBJJ-SFHVURJKSA-N
XLogP3.27
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.34
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(3,4-dichlorophenyl)-6-[2-(dimethylamino)ethyl]-1-methyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 42792917
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
(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
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-morpholin-4-ylethyl)-4-(4-propan-2-ylphenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 4524642
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
(4S)-1-methyl-4-(4-propan-2-ylphenyl)-6-propyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 7215916
(4S)-4-(2,3-dichlorophenyl)-1-methyl-6-(2-piperidin-1-ium-1-ylethyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 7482298
1-methyl-6-(3-methylbutyl)-4-(4-propan-2-ylphenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 5031395
6-butyl-4-(2-chlorophenyl)-1-methyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 24715649
6-(2-methoxyethyl)-1-methyl-4-(4-methylphenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 42792810
(4S)-1-methyl-6-(3-methylbutyl)-4-(4-methylphenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 7508314

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(3,4-dichlorophenyl)-1-methyl-6-(2-piperidin-1-ylethyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione?
The IUPAC name of (4S)-4-(3,4-dichlorophenyl)-1-methyl-6-(2-piperidin-1-ylethyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione (CID 7417024) is (4S)-4-(3,4-dichlorophenyl)-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 (4S)-4-(3,4-dichlorophenyl)-1-methyl-6-(2-piperidin-1-ylethyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione?
The canonical SMILES for (4S)-4-(3,4-dichlorophenyl)-1-methyl-6-(2-piperidin-1-ylethyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione is CN1C(=O)N[C@@H](c2ccc(Cl)c(Cl)c2)C2=C1CN(CCN1CCCCC1)C2=O.
What is the InChIKey of (4S)-4-(3,4-dichlorophenyl)-1-methyl-6-(2-piperidin-1-ylethyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione?
The InChIKey is RDGMEXAOTFDBJJ-SFHVURJKSA-N. The full InChI is InChI=1S/C20H24Cl2N4O2/c1-24-16-12-26(10-9-25-7-3-2-4-8-25)19(27)17(16)18(23-20(24)28)13-5-6-14(21)15(22)11-13/h5-6,11,18H,2-4,7-10,12H2,1H3,(H,23,28)/t18-/m0/s1.
What are the key properties of (4S)-4-(3,4-dichlorophenyl)-1-methyl-6-(2-piperidin-1-ylethyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione?
(4S)-4-(3,4-dichlorophenyl)-1-methyl-6-(2-piperidin-1-ylethyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione has a molecular weight of 423.34 g/mol, XLogP of 3.27, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(3,4-dichlorophenyl)-1-methyl-6-(2-piperidin-1-ylethyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione is sourced from PubChem (CID 7417024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).