9-hydroxy-3-[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylic acid

C21H20N4O5 — CID 137288365

IUPAC9-hydroxy-3-[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylic acid
SMILESCc1cc(N2CCc3c(C(=O)O)c(O)cc(=O)n3CC2)nc(-c2ccccc2O)n1
InChIInChI=1S/C21H20N4O5/c1-12-10-17(23-20(22-12)13-4-2-3-5-15(13)26)24-7-6-14-19(21(29)30)16(27)11-18(28)25(14)9-8-24/h2-5,10-11,26-27H,6-9H2,1H3,(H,29,30)
InChIKeyYDVHNRUAMAOQHN-UHFFFAOYSA-N
MW408.41 g/mol
LogP1.79
Rot. Bonds3

About 9-hydroxy-3-[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylic acid

9-hydroxy-3-[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylic acid (PubChem CID 137288365) has the molecular formula C21H20N4O5 and a molecular weight of 408.41 g/mol. Its IUPAC name is 9-hydroxy-3-[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylic acid.

Molecular Properties

Compound Name9-hydroxy-3-[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylic acid
PubChem CID137288365
Molecular FormulaC21H20N4O5
Molecular Weight408.41 g/mol
Exact Mass408.14
IUPAC Name9-hydroxy-3-[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylic acid
SMILESCc1cc(N2CCc3c(C(=O)O)c(O)cc(=O)n3CC2)nc(-c2ccccc2O)n1
InChIInChI=1S/C21H20N4O5/c1-12-10-17(23-20(22-12)13-4-2-3-5-15(13)26)24-7-6-14-19(21(29)30)16(27)11-18(28)25(14)9-8-24/h2-5,10-11,26-27H,6-9H2,1H3,(H,29,30)
InChIKeyYDVHNRUAMAOQHN-UHFFFAOYSA-N
XLogP1.79
TPSA128.78 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.41
LogP ≤ 51.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

5-[4-[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]piperazine-1-carbonyl]-2-methyl-4H-1,2,4-triazol-3-one
CID 157018603
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4-[4-[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]piperazin-1-yl]-4-oxobutane-1-sulfonamide
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methyl 2-[(3S)-1-[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]pyrrolidin-3-yl]acetate
CID 136699242
2-[4-methyl-6-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]piperazin-1-yl]pyrimidin-2-yl]phenol
CID 137314021
1-[4-[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]piperazin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
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2-[4-[4-[(3R)-3-methoxypyrrolidin-1-yl]piperidin-1-yl]-6-methylpyrimidin-2-yl]phenol
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1-[6-methyl-2-(4-methylphenyl)pyrimidin-4-yl]piperidin-4-one
CID 56767299
2-[4-methyl-6-[4-[[(3S)-oxolan-3-yl]methylamino]piperidin-1-yl]pyrimidin-2-yl]phenol
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CID 82169345
2-[4-[(4aS,7aS)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl]-6-methylpyrimidin-2-yl]phenol
CID 137027897

Frequently Asked Questions

What is the IUPAC name of 9-hydroxy-3-[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylic acid?
The IUPAC name of 9-hydroxy-3-[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylic acid (CID 137288365) is 9-hydroxy-3-[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylic acid.
What is the SMILES notation for 9-hydroxy-3-[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylic acid?
The canonical SMILES for 9-hydroxy-3-[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylic acid is Cc1cc(N2CCc3c(C(=O)O)c(O)cc(=O)n3CC2)nc(-c2ccccc2O)n1.
What is the InChIKey of 9-hydroxy-3-[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylic acid?
The InChIKey is YDVHNRUAMAOQHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O5/c1-12-10-17(23-20(22-12)13-4-2-3-5-15(13)26)24-7-6-14-19(21(29)30)16(27)11-18(28)25(14)9-8-24/h2-5,10-11,26-27H,6-9H2,1H3,(H,29,30).
What are the key properties of 9-hydroxy-3-[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylic acid?
9-hydroxy-3-[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylic acid has a molecular weight of 408.41 g/mol, XLogP of 1.79, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-hydroxy-3-[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylic acid is sourced from PubChem (CID 137288365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).