2-hydroxy-N-[(4S)-4-(4-methoxyphenyl)-1-methyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]benzamide

C21H20N4O5 — CID 51689032

IUPAC2-hydroxy-N-[(4S)-4-(4-methoxyphenyl)-1-methyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]benzamide
SMILESCOc1ccc([C@@H]2NC(=O)N(C)C3=C2C(=O)N(NC(=O)c2ccccc2O)C3)cc1
InChIInChI=1S/C21H20N4O5/c1-24-15-11-25(23-19(27)14-5-3-4-6-16(14)26)20(28)17(15)18(22-21(24)29)12-7-9-13(30-2)10-8-12/h3-10,18,26H,11H2,1-2H3,(H,22,29)(H,23,27)/t18-/m0/s1
InChIKeyNMBDNTMGOGYUTO-SFHVURJKSA-N
MW408.41 g/mol
LogP1.54
Rot. Bonds4

About 2-hydroxy-N-[(4S)-4-(4-methoxyphenyl)-1-methyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]benzamide

2-hydroxy-N-[(4S)-4-(4-methoxyphenyl)-1-methyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]benzamide (PubChem CID 51689032) has the molecular formula C21H20N4O5 and a molecular weight of 408.41 g/mol. Its IUPAC name is 2-hydroxy-N-[(4S)-4-(4-methoxyphenyl)-1-methyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]benzamide.

Molecular Properties

Compound Name2-hydroxy-N-[(4S)-4-(4-methoxyphenyl)-1-methyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]benzamide
PubChem CID51689032
Molecular FormulaC21H20N4O5
Molecular Weight408.41 g/mol
Exact Mass408.14
IUPAC Name2-hydroxy-N-[(4S)-4-(4-methoxyphenyl)-1-methyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]benzamide
SMILESCOc1ccc([C@@H]2NC(=O)N(C)C3=C2C(=O)N(NC(=O)c2ccccc2O)C3)cc1
InChIInChI=1S/C21H20N4O5/c1-24-15-11-25(23-19(27)14-5-3-4-6-16(14)26)20(28)17(15)18(22-21(24)29)12-7-9-13(30-2)10-8-12/h3-10,18,26H,11H2,1-2H3,(H,22,29)(H,23,27)/t18-/m0/s1
InChIKeyNMBDNTMGOGYUTO-SFHVURJKSA-N
XLogP1.54
TPSA111.21 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.41
LogP ≤ 51.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-N-[(4S)-4-(4-methoxyphenyl)-1-methyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]benzamide?
The IUPAC name of 2-hydroxy-N-[(4S)-4-(4-methoxyphenyl)-1-methyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]benzamide (CID 51689032) is 2-hydroxy-N-[(4S)-4-(4-methoxyphenyl)-1-methyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]benzamide.
What is the SMILES notation for 2-hydroxy-N-[(4S)-4-(4-methoxyphenyl)-1-methyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]benzamide?
The canonical SMILES for 2-hydroxy-N-[(4S)-4-(4-methoxyphenyl)-1-methyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]benzamide is COc1ccc([C@@H]2NC(=O)N(C)C3=C2C(=O)N(NC(=O)c2ccccc2O)C3)cc1.
What is the InChIKey of 2-hydroxy-N-[(4S)-4-(4-methoxyphenyl)-1-methyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]benzamide?
The InChIKey is NMBDNTMGOGYUTO-SFHVURJKSA-N. The full InChI is InChI=1S/C21H20N4O5/c1-24-15-11-25(23-19(27)14-5-3-4-6-16(14)26)20(28)17(15)18(22-21(24)29)12-7-9-13(30-2)10-8-12/h3-10,18,26H,11H2,1-2H3,(H,22,29)(H,23,27)/t18-/m0/s1.
What are the key properties of 2-hydroxy-N-[(4S)-4-(4-methoxyphenyl)-1-methyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]benzamide?
2-hydroxy-N-[(4S)-4-(4-methoxyphenyl)-1-methyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]benzamide has a molecular weight of 408.41 g/mol, XLogP of 1.54, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-N-[(4S)-4-(4-methoxyphenyl)-1-methyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]benzamide is sourced from PubChem (CID 51689032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).