(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

C20H25Cl2N4O2+ — CID 7482298

IUPAC(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
SMILESCN1C(=O)N[C@H](c2cccc(Cl)c2Cl)C2=C1CN(CC[NH+]1CCCCC1)C2=O
InChIInChI=1S/C20H24Cl2N4O2/c1-24-15-12-26(11-10-25-8-3-2-4-9-25)19(27)16(15)18(23-20(24)28)13-6-5-7-14(21)17(13)22/h5-7,18H,2-4,8-12H2,1H3,(H,23,28)/p+1/t18-/m1/s1
InChIKeyMOTBPTIBCSUOBH-GOSISDBHSA-O
MW424.35 g/mol
LogP1.85
Rot. Bonds4

About (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

(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 (PubChem CID 7482298) has the molecular formula C20H25Cl2N4O2+ and a molecular weight of 424.35 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID7482298
Molecular FormulaC20H25Cl2N4O2+
Molecular Weight424.35 g/mol
Exact Mass423.13
IUPAC Name(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
SMILESCN1C(=O)N[C@H](c2cccc(Cl)c2Cl)C2=C1CN(CC[NH+]1CCCCC1)C2=O
InChIInChI=1S/C20H24Cl2N4O2/c1-24-15-12-26(11-10-25-8-3-2-4-9-25)19(27)16(15)18(23-20(24)28)13-6-5-7-14(21)17(13)22/h5-7,18H,2-4,8-12H2,1H3,(H,23,28)/p+1/t18-/m1/s1
InChIKeyMOTBPTIBCSUOBH-GOSISDBHSA-O
XLogP1.85
TPSA57.09 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.35
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CN1C(=O)N[C@H](c2cccc(Cl)c2Cl)C2=C1CN(CC[NH+]1CCCCC1)C2=O.
What is the InChIKey of (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?
The InChIKey is MOTBPTIBCSUOBH-GOSISDBHSA-O. The full InChI is InChI=1S/C20H24Cl2N4O2/c1-24-15-12-26(11-10-25-8-3-2-4-9-25)19(27)16(15)18(23-20(24)28)13-6-5-7-14(21)17(13)22/h5-7,18H,2-4,8-12H2,1H3,(H,23,28)/p+1/t18-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 424.35 g/mol, XLogP of 1.85, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 7482298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).