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

C18H15Cl2N3O3 — CID 7495001

IUPAC(4S)-4-(2,4-dichlorophenyl)-6-(furan-2-ylmethyl)-1-methyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
SMILESCN1C(=O)N[C@H](c2ccc(Cl)cc2Cl)C2=C1CN(Cc1ccco1)C2=O
InChIInChI=1S/C18H15Cl2N3O3/c1-22-14-9-23(8-11-3-2-6-26-11)17(24)15(14)16(21-18(22)25)12-5-4-10(19)7-13(12)20/h2-7,16H,8-9H2,1H3,(H,21,25)/t16-/m1/s1
InChIKeyAHYPMTSDNHQOPW-MRXNPFEDSA-N
MW392.24 g/mol
LogP3.58
Rot. Bonds3

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

(4S)-4-(2,4-dichlorophenyl)-6-(furan-2-ylmethyl)-1-methyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione (PubChem CID 7495001) has the molecular formula C18H15Cl2N3O3 and a molecular weight of 392.24 g/mol. Its IUPAC name is (4S)-4-(2,4-dichlorophenyl)-6-(furan-2-ylmethyl)-1-methyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione.

Molecular Properties

Compound Name(4S)-4-(2,4-dichlorophenyl)-6-(furan-2-ylmethyl)-1-methyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
PubChem CID7495001
Molecular FormulaC18H15Cl2N3O3
Molecular Weight392.24 g/mol
Exact Mass391.05
IUPAC Name(4S)-4-(2,4-dichlorophenyl)-6-(furan-2-ylmethyl)-1-methyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
SMILESCN1C(=O)N[C@H](c2ccc(Cl)cc2Cl)C2=C1CN(Cc1ccco1)C2=O
InChIInChI=1S/C18H15Cl2N3O3/c1-22-14-9-23(8-11-3-2-6-26-11)17(24)15(14)16(21-18(22)25)12-5-4-10(19)7-13(12)20/h2-7,16H,8-9H2,1H3,(H,21,25)/t16-/m1/s1
InChIKeyAHYPMTSDNHQOPW-MRXNPFEDSA-N
XLogP3.58
TPSA65.79 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.24
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4R)-4-(2,4-dichlorophenyl)-1-methyl-6-(2-methylpropyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 7328741
(4S)-6-cyclohexyl-4-(2,4-dichlorophenyl)-1-methyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 7412141
6-(1-benzylpiperidin-4-yl)-4-(2,4-dichlorophenyl)-1-methyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 42792886
4-(2,4-dichlorophenyl)-1-ethyl-6-[3-[4-(furan-2-carbonyl)piperazin-1-yl]-3-oxopropyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 42873899
6-butyl-4-(2-chlorophenyl)-1-methyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 24715649
(4S)-4-(2-fluorophenyl)-1-methyl-6-(pyridin-4-ylmethyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 7202279
4-(2-fluorophenyl)-1-methyl-6-(pyridin-4-ylmethyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 5045824
4-(2-chlorophenyl)-1-methyl-6-(2-pyridin-2-ylethyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 42792911
2-[(4R)-4-(2-chlorophenyl)-1-methyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-methyl-N-propan-2-ylacetamide
CID 93004759
6-(1,3-benzodioxol-5-ylmethyl)-4-(2-fluorophenyl)-1-methyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 5045825
(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
(4S)-6-benzyl-4-(3-methoxyphenyl)-1-methyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 7202205

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(2,4-dichlorophenyl)-6-(furan-2-ylmethyl)-1-methyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione?
The IUPAC name of (4S)-4-(2,4-dichlorophenyl)-6-(furan-2-ylmethyl)-1-methyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione (CID 7495001) is (4S)-4-(2,4-dichlorophenyl)-6-(furan-2-ylmethyl)-1-methyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione.
What is the SMILES notation for (4S)-4-(2,4-dichlorophenyl)-6-(furan-2-ylmethyl)-1-methyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione?
The canonical SMILES for (4S)-4-(2,4-dichlorophenyl)-6-(furan-2-ylmethyl)-1-methyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione is CN1C(=O)N[C@H](c2ccc(Cl)cc2Cl)C2=C1CN(Cc1ccco1)C2=O.
What is the InChIKey of (4S)-4-(2,4-dichlorophenyl)-6-(furan-2-ylmethyl)-1-methyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione?
The InChIKey is AHYPMTSDNHQOPW-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H15Cl2N3O3/c1-22-14-9-23(8-11-3-2-6-26-11)17(24)15(14)16(21-18(22)25)12-5-4-10(19)7-13(12)20/h2-7,16H,8-9H2,1H3,(H,21,25)/t16-/m1/s1.
What are the key properties of (4S)-4-(2,4-dichlorophenyl)-6-(furan-2-ylmethyl)-1-methyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione?
(4S)-4-(2,4-dichlorophenyl)-6-(furan-2-ylmethyl)-1-methyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione has a molecular weight of 392.24 g/mol, XLogP of 3.58, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(2,4-dichlorophenyl)-6-(furan-2-ylmethyl)-1-methyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione is sourced from PubChem (CID 7495001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).