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

C23H23ClN4O3 — CID 93004822

IUPAC(2R)-N-benzyl-2-[(4S)-4-(2-chlorophenyl)-1-methyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]propanamide
SMILESC[C@H](C(=O)NCc1ccccc1)N1CC2=C(C1=O)[C@@H](c1ccccc1Cl)NC(=O)N2C
InChIInChI=1S/C23H23ClN4O3/c1-14(21(29)25-12-15-8-4-3-5-9-15)28-13-18-19(22(28)30)20(26-23(31)27(18)2)16-10-6-7-11-17(16)24/h3-11,14,20H,12-13H2,1-2H3,(H,25,29)(H,26,31)/t14-,20-/m1/s1
InChIKeyYKFPNHYRHSHONW-JLTOFOAXSA-N
MW438.92 g/mol
LogP2.84
Rot. Bonds5

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

(2R)-N-benzyl-2-[(4S)-4-(2-chlorophenyl)-1-methyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]propanamide (PubChem CID 93004822) has the molecular formula C23H23ClN4O3 and a molecular weight of 438.92 g/mol. Its IUPAC name is (2R)-N-benzyl-2-[(4S)-4-(2-chlorophenyl)-1-methyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]propanamide.

Molecular Properties

Compound Name(2R)-N-benzyl-2-[(4S)-4-(2-chlorophenyl)-1-methyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]propanamide
PubChem CID93004822
Molecular FormulaC23H23ClN4O3
Molecular Weight438.92 g/mol
Exact Mass438.15
IUPAC Name(2R)-N-benzyl-2-[(4S)-4-(2-chlorophenyl)-1-methyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]propanamide
SMILESC[C@H](C(=O)NCc1ccccc1)N1CC2=C(C1=O)[C@@H](c1ccccc1Cl)NC(=O)N2C
InChIInChI=1S/C23H23ClN4O3/c1-14(21(29)25-12-15-8-4-3-5-9-15)28-13-18-19(22(28)30)20(26-23(31)27(18)2)16-10-6-7-11-17(16)24/h3-11,14,20H,12-13H2,1-2H3,(H,25,29)(H,26,31)/t14-,20-/m1/s1
InChIKeyYKFPNHYRHSHONW-JLTOFOAXSA-N
XLogP2.84
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.92
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

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Related Compounds

2-[4-(2-chlorophenyl)-1-methyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(4-methylphenyl)propanamide
CID 46075707
(2R)-2-[(4R)-4-(2-chlorophenyl)-1-methyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(4-propan-2-ylphenyl)propanamide
CID 93004835
N-benzyl-2-[4-(2-chlorophenyl)-1-methyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]acetamide
CID 42685523
(2S)-2-[(4R)-4-(2-chlorophenyl)-1-ethyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(4-fluorophenyl)propanamide
CID 93135081
4-methyl-2-[1-methyl-2,5-dioxo-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(pyridin-4-ylmethyl)pentanamide
CID 42873685
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
(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
(2S)-N-(furan-2-ylmethyl)-2-[(4S)-1-methyl-4-(3-methylphenyl)-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]propanamide
CID 93134698
(4S)-4-(2-methoxyphenyl)-1-methyl-6-[(2R)-4-phenylbutan-2-yl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 7360505
(2S)-2-[(4S)-1-methyl-2,5-dioxo-4-[4-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(2-methylpropyl)propanamide
CID 93134686
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
N-benzyl-2-[(4R)-4-(2-chlorophenyl)-1-methyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(2-phenylethyl)acetamide
CID 93004738

Frequently Asked Questions

What is the IUPAC name of (2R)-N-benzyl-2-[(4S)-4-(2-chlorophenyl)-1-methyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]propanamide?
The IUPAC name of (2R)-N-benzyl-2-[(4S)-4-(2-chlorophenyl)-1-methyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]propanamide (CID 93004822) is (2R)-N-benzyl-2-[(4S)-4-(2-chlorophenyl)-1-methyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]propanamide.
What is the SMILES notation for (2R)-N-benzyl-2-[(4S)-4-(2-chlorophenyl)-1-methyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]propanamide?
The canonical SMILES for (2R)-N-benzyl-2-[(4S)-4-(2-chlorophenyl)-1-methyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]propanamide is C[C@H](C(=O)NCc1ccccc1)N1CC2=C(C1=O)[C@@H](c1ccccc1Cl)NC(=O)N2C.
What is the InChIKey of (2R)-N-benzyl-2-[(4S)-4-(2-chlorophenyl)-1-methyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]propanamide?
The InChIKey is YKFPNHYRHSHONW-JLTOFOAXSA-N. The full InChI is InChI=1S/C23H23ClN4O3/c1-14(21(29)25-12-15-8-4-3-5-9-15)28-13-18-19(22(28)30)20(26-23(31)27(18)2)16-10-6-7-11-17(16)24/h3-11,14,20H,12-13H2,1-2H3,(H,25,29)(H,26,31)/t14-,20-/m1/s1.
What are the key properties of (2R)-N-benzyl-2-[(4S)-4-(2-chlorophenyl)-1-methyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]propanamide?
(2R)-N-benzyl-2-[(4S)-4-(2-chlorophenyl)-1-methyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]propanamide has a molecular weight of 438.92 g/mol, XLogP of 2.84, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-benzyl-2-[(4S)-4-(2-chlorophenyl)-1-methyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]propanamide is sourced from PubChem (CID 93004822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).