2-[(4S)-4-(2-chlorophenyl)-1-methyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(pyridin-3-ylmethyl)acetamide

C21H20ClN5O3 — CID 93134531

IUPAC2-[(4S)-4-(2-chlorophenyl)-1-methyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(pyridin-3-ylmethyl)acetamide
SMILESCN1C(=O)N[C@H](c2ccccc2Cl)C2=C1CN(CC(=O)NCc1cccnc1)C2=O
InChIInChI=1S/C21H20ClN5O3/c1-26-16-11-27(12-17(28)24-10-13-5-4-8-23-9-13)20(29)18(16)19(25-21(26)30)14-6-2-3-7-15(14)22/h2-9,19H,10-12H2,1H3,(H,24,28)(H,25,30)/t19-/m1/s1
InChIKeyLFCUJORLOGAYMP-LJQANCHMSA-N
MW425.88 g/mol
LogP1.84
Rot. Bonds5

About 2-[(4S)-4-(2-chlorophenyl)-1-methyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(pyridin-3-ylmethyl)acetamide

2-[(4S)-4-(2-chlorophenyl)-1-methyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(pyridin-3-ylmethyl)acetamide (PubChem CID 93134531) has the molecular formula C21H20ClN5O3 and a molecular weight of 425.88 g/mol. Its IUPAC name is 2-[(4S)-4-(2-chlorophenyl)-1-methyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(pyridin-3-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[(4S)-4-(2-chlorophenyl)-1-methyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(pyridin-3-ylmethyl)acetamide
PubChem CID93134531
Molecular FormulaC21H20ClN5O3
Molecular Weight425.88 g/mol
Exact Mass425.13
IUPAC Name2-[(4S)-4-(2-chlorophenyl)-1-methyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(pyridin-3-ylmethyl)acetamide
SMILESCN1C(=O)N[C@H](c2ccccc2Cl)C2=C1CN(CC(=O)NCc1cccnc1)C2=O
InChIInChI=1S/C21H20ClN5O3/c1-26-16-11-27(12-17(28)24-10-13-5-4-8-23-9-13)20(29)18(16)19(25-21(26)30)14-6-2-3-7-15(14)22/h2-9,19H,10-12H2,1H3,(H,24,28)(H,25,30)/t19-/m1/s1
InChIKeyLFCUJORLOGAYMP-LJQANCHMSA-N
XLogP1.84
TPSA94.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.88
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[(4S)-4-(2-chlorophenyl)-1-methyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(pyridin-3-ylmethyl)acetamide with MolForge

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Related Compounds

4-(2,3-dichlorophenyl)-1-methyl-6-(pyridin-3-ylmethyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 42792903
2-[2,5-dioxo-1-prop-2-enyl-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(pyridin-3-ylmethyl)acetamide
CID 42818987
N-benzyl-2-[4-(2-chlorophenyl)-1-methyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(2-phenylethyl)acetamide
CID 46075676
3-[4-(2-chlorophenyl)-1-methyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(2-phenoxyethyl)propanamide
CID 46168367
(4S)-4-(4-fluorophenyl)-1-methyl-6-(pyridin-3-ylmethyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 7123983
(4S)-4-(4-tert-butylphenyl)-1-methyl-6-(pyridin-3-ylmethyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 93115996
N-tert-butyl-2-[4-(2-chlorophenyl)-2,5-dioxo-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]acetamide
CID 46075411
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
(2S)-2-[(4S)-1-ethyl-2,5-dioxo-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(pyridin-3-ylmethyl)propanamide
CID 93134777
2-[4-(2,3-dimethoxyphenyl)-1-methyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(4-methoxyphenyl)acetamide
CID 46075656
3-[4-(2,4-dichlorophenyl)-1-ethyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-[(4-phenylphenyl)methyl]propanamide
CID 46075830
2-[(4R)-4-(4-tert-butylphenyl)-1-methyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-[2-(2,4-dichlorophenyl)ethyl]acetamide
CID 93004597

Frequently Asked Questions

What is the IUPAC name of 2-[(4S)-4-(2-chlorophenyl)-1-methyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(pyridin-3-ylmethyl)acetamide?
The IUPAC name of 2-[(4S)-4-(2-chlorophenyl)-1-methyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(pyridin-3-ylmethyl)acetamide (CID 93134531) is 2-[(4S)-4-(2-chlorophenyl)-1-methyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(pyridin-3-ylmethyl)acetamide.
What is the SMILES notation for 2-[(4S)-4-(2-chlorophenyl)-1-methyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(pyridin-3-ylmethyl)acetamide?
The canonical SMILES for 2-[(4S)-4-(2-chlorophenyl)-1-methyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(pyridin-3-ylmethyl)acetamide is CN1C(=O)N[C@H](c2ccccc2Cl)C2=C1CN(CC(=O)NCc1cccnc1)C2=O.
What is the InChIKey of 2-[(4S)-4-(2-chlorophenyl)-1-methyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(pyridin-3-ylmethyl)acetamide?
The InChIKey is LFCUJORLOGAYMP-LJQANCHMSA-N. The full InChI is InChI=1S/C21H20ClN5O3/c1-26-16-11-27(12-17(28)24-10-13-5-4-8-23-9-13)20(29)18(16)19(25-21(26)30)14-6-2-3-7-15(14)22/h2-9,19H,10-12H2,1H3,(H,24,28)(H,25,30)/t19-/m1/s1.
What are the key properties of 2-[(4S)-4-(2-chlorophenyl)-1-methyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(pyridin-3-ylmethyl)acetamide?
2-[(4S)-4-(2-chlorophenyl)-1-methyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(pyridin-3-ylmethyl)acetamide has a molecular weight of 425.88 g/mol, XLogP of 1.84, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S)-4-(2-chlorophenyl)-1-methyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(pyridin-3-ylmethyl)acetamide is sourced from PubChem (CID 93134531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).