5-methyl-6-oxo-8,9-dihydro-7H-pyrimido[4,5-b][1,4]diazepine-7-carboxamide

C9H11N5O2 — CID 152618004

IUPAC5-methyl-6-oxo-8,9-dihydro-7H-pyrimido[4,5-b][1,4]diazepine-7-carboxamide
SMILESCN1C(=O)C(C(N)=O)CNc2ncncc21
InChIInChI=1S/C9H11N5O2/c1-14-6-3-11-4-13-8(6)12-2-5(7(10)15)9(14)16/h3-5H,2H2,1H3,(H2,10,15)(H,11,12,13)
InChIKeyZAXRBOAKLFEGLW-UHFFFAOYSA-N
MW221.22 g/mol
LogP-1.03
Rot. Bonds1

About 5-methyl-6-oxo-8,9-dihydro-7H-pyrimido[4,5-b][1,4]diazepine-7-carboxamide

5-methyl-6-oxo-8,9-dihydro-7H-pyrimido[4,5-b][1,4]diazepine-7-carboxamide (PubChem CID 152618004) has the molecular formula C9H11N5O2 and a molecular weight of 221.22 g/mol. Its IUPAC name is 5-methyl-6-oxo-8,9-dihydro-7H-pyrimido[4,5-b][1,4]diazepine-7-carboxamide.

Molecular Properties

Compound Name5-methyl-6-oxo-8,9-dihydro-7H-pyrimido[4,5-b][1,4]diazepine-7-carboxamide
PubChem CID152618004
Molecular FormulaC9H11N5O2
Molecular Weight221.22 g/mol
Exact Mass221.09
IUPAC Name5-methyl-6-oxo-8,9-dihydro-7H-pyrimido[4,5-b][1,4]diazepine-7-carboxamide
SMILESCN1C(=O)C(C(N)=O)CNc2ncncc21
InChIInChI=1S/C9H11N5O2/c1-14-6-3-11-4-13-8(6)12-2-5(7(10)15)9(14)16/h3-5H,2H2,1H3,(H2,10,15)(H,11,12,13)
InChIKeyZAXRBOAKLFEGLW-UHFFFAOYSA-N
XLogP-1.03
TPSA101.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.22
LogP ≤ 5-1.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

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3-(8,9-dihydropurin-7-yl)-2-phenylbenzamide
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5-tert-butyl-7,8-dihydro-6H-pteridine
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7-butan-2-yl-8,9-dihydropurine
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5-(3-fluorophenyl)-7,8-dihydropteridin-6-one
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tert-butyl N-[(7S)-6-oxo-5,7,8,9-tetrahydropyrimido[4,5-b][1,4]diazepin-7-yl]carbamate
CID 90351309
2-[4-bromo-5-methyl-6-oxo-1-(3,3,4,4,4-pentafluorobutyl)-7H-pyrazolo[5,4-b]pyridin-3-yl]ethyl 6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
CID 150577628
5,7,7,9-tetramethylpyrimido[4,5-b][1,4]diazepine-6,8-dione
CID 10331588
N-[(7S)-4-chloro-5-methyl-6-oxo-8,9-dihydro-7H-pyrimido[4,5-b][1,4]diazepin-7-yl]formamide
CID 118557497
1-(2-hydroxyethyl)-6-methyl-2-oxo-3,4-dihydroquinoline-3-carboxamide
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Frequently Asked Questions

What is the IUPAC name of 5-methyl-6-oxo-8,9-dihydro-7H-pyrimido[4,5-b][1,4]diazepine-7-carboxamide?
The IUPAC name of 5-methyl-6-oxo-8,9-dihydro-7H-pyrimido[4,5-b][1,4]diazepine-7-carboxamide (CID 152618004) is 5-methyl-6-oxo-8,9-dihydro-7H-pyrimido[4,5-b][1,4]diazepine-7-carboxamide.
What is the SMILES notation for 5-methyl-6-oxo-8,9-dihydro-7H-pyrimido[4,5-b][1,4]diazepine-7-carboxamide?
The canonical SMILES for 5-methyl-6-oxo-8,9-dihydro-7H-pyrimido[4,5-b][1,4]diazepine-7-carboxamide is CN1C(=O)C(C(N)=O)CNc2ncncc21.
What is the InChIKey of 5-methyl-6-oxo-8,9-dihydro-7H-pyrimido[4,5-b][1,4]diazepine-7-carboxamide?
The InChIKey is ZAXRBOAKLFEGLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N5O2/c1-14-6-3-11-4-13-8(6)12-2-5(7(10)15)9(14)16/h3-5H,2H2,1H3,(H2,10,15)(H,11,12,13).
What are the key properties of 5-methyl-6-oxo-8,9-dihydro-7H-pyrimido[4,5-b][1,4]diazepine-7-carboxamide?
5-methyl-6-oxo-8,9-dihydro-7H-pyrimido[4,5-b][1,4]diazepine-7-carboxamide has a molecular weight of 221.22 g/mol, XLogP of -1.03, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-6-oxo-8,9-dihydro-7H-pyrimido[4,5-b][1,4]diazepine-7-carboxamide is sourced from PubChem (CID 152618004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).