2-hydroxy-N-[3-[7-(6-methylcyclohexa-2,4-dien-1-yl)-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]acetamide

C21H20N4O3 — CID 142556289

IUPAC2-hydroxy-N-[3-[7-(6-methylcyclohexa-2,4-dien-1-yl)-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]acetamide
SMILESCC1C=CC=CC1n1cc(-c2cccc(NC(=O)CO)c2)c2c(=O)[nH]cnc21
InChIInChI=1S/C21H20N4O3/c1-13-5-2-3-8-17(13)25-10-16(19-20(25)22-12-23-21(19)28)14-6-4-7-15(9-14)24-18(27)11-26/h2-10,12-13,17,26H,11H2,1H3,(H,24,27)(H,22,23,28)
InChIKeyYTPBMGSTGYJBPY-UHFFFAOYSA-N
MW376.42 g/mol
LogP2.63
Rot. Bonds4

About 2-hydroxy-N-[3-[7-(6-methylcyclohexa-2,4-dien-1-yl)-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]acetamide

2-hydroxy-N-[3-[7-(6-methylcyclohexa-2,4-dien-1-yl)-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]acetamide (PubChem CID 142556289) has the molecular formula C21H20N4O3 and a molecular weight of 376.42 g/mol. Its IUPAC name is 2-hydroxy-N-[3-[7-(6-methylcyclohexa-2,4-dien-1-yl)-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]acetamide.

Molecular Properties

Compound Name2-hydroxy-N-[3-[7-(6-methylcyclohexa-2,4-dien-1-yl)-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]acetamide
PubChem CID142556289
Molecular FormulaC21H20N4O3
Molecular Weight376.42 g/mol
Exact Mass376.15
IUPAC Name2-hydroxy-N-[3-[7-(6-methylcyclohexa-2,4-dien-1-yl)-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]acetamide
SMILESCC1C=CC=CC1n1cc(-c2cccc(NC(=O)CO)c2)c2c(=O)[nH]cnc21
InChIInChI=1S/C21H20N4O3/c1-13-5-2-3-8-17(13)25-10-16(19-20(25)22-12-23-21(19)28)14-6-4-7-15(9-14)24-18(27)11-26/h2-10,12-13,17,26H,11H2,1H3,(H,24,27)(H,22,23,28)
InChIKeyYTPBMGSTGYJBPY-UHFFFAOYSA-N
XLogP2.63
TPSA100.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.42
LogP ≤ 52.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-N-[3-[7-(6-methylcyclohexa-2,4-dien-1-yl)-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]acetamide?
The IUPAC name of 2-hydroxy-N-[3-[7-(6-methylcyclohexa-2,4-dien-1-yl)-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]acetamide (CID 142556289) is 2-hydroxy-N-[3-[7-(6-methylcyclohexa-2,4-dien-1-yl)-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]acetamide.
What is the SMILES notation for 2-hydroxy-N-[3-[7-(6-methylcyclohexa-2,4-dien-1-yl)-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]acetamide?
The canonical SMILES for 2-hydroxy-N-[3-[7-(6-methylcyclohexa-2,4-dien-1-yl)-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]acetamide is CC1C=CC=CC1n1cc(-c2cccc(NC(=O)CO)c2)c2c(=O)[nH]cnc21.
What is the InChIKey of 2-hydroxy-N-[3-[7-(6-methylcyclohexa-2,4-dien-1-yl)-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]acetamide?
The InChIKey is YTPBMGSTGYJBPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O3/c1-13-5-2-3-8-17(13)25-10-16(19-20(25)22-12-23-21(19)28)14-6-4-7-15(9-14)24-18(27)11-26/h2-10,12-13,17,26H,11H2,1H3,(H,24,27)(H,22,23,28).
What are the key properties of 2-hydroxy-N-[3-[7-(6-methylcyclohexa-2,4-dien-1-yl)-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]acetamide?
2-hydroxy-N-[3-[7-(6-methylcyclohexa-2,4-dien-1-yl)-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]acetamide has a molecular weight of 376.42 g/mol, XLogP of 2.63, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-N-[3-[7-(6-methylcyclohexa-2,4-dien-1-yl)-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]acetamide is sourced from PubChem (CID 142556289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).