2-(3,4-dimethoxyanilino)-6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepine-9-carbonitrile

C21H17N5O3 — CID 56946484

IUPAC2-(3,4-dimethoxyanilino)-6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepine-9-carbonitrile
SMILESCOc1ccc(Nc2ncc3c(n2)-c2ccc(C#N)cc2NC(=O)C3)cc1OC
InChIInChI=1S/C21H17N5O3/c1-28-17-6-4-14(9-18(17)29-2)24-21-23-11-13-8-19(27)25-16-7-12(10-22)3-5-15(16)20(13)26-21/h3-7,9,11H,8H2,1-2H3,(H,25,27)(H,23,24,26)
InChIKeyTYFQPVKAOZXHTP-UHFFFAOYSA-N
MW387.40 g/mol
LogP3.27
Rot. Bonds4

About 2-(3,4-dimethoxyanilino)-6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepine-9-carbonitrile

2-(3,4-dimethoxyanilino)-6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepine-9-carbonitrile (PubChem CID 56946484) has the molecular formula C21H17N5O3 and a molecular weight of 387.40 g/mol. Its IUPAC name is 2-(3,4-dimethoxyanilino)-6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepine-9-carbonitrile.

Molecular Properties

Compound Name2-(3,4-dimethoxyanilino)-6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepine-9-carbonitrile
PubChem CID56946484
Molecular FormulaC21H17N5O3
Molecular Weight387.40 g/mol
Exact Mass387.13
IUPAC Name2-(3,4-dimethoxyanilino)-6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepine-9-carbonitrile
SMILESCOc1ccc(Nc2ncc3c(n2)-c2ccc(C#N)cc2NC(=O)C3)cc1OC
InChIInChI=1S/C21H17N5O3/c1-28-17-6-4-14(9-18(17)29-2)24-21-23-11-13-8-19(27)25-16-7-12(10-22)3-5-15(16)20(13)26-21/h3-7,9,11H,8H2,1-2H3,(H,25,27)(H,23,24,26)
InChIKeyTYFQPVKAOZXHTP-UHFFFAOYSA-N
XLogP3.27
TPSA109.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.40
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyanilino)-6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepine-9-carbonitrile?
The IUPAC name of 2-(3,4-dimethoxyanilino)-6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepine-9-carbonitrile (CID 56946484) is 2-(3,4-dimethoxyanilino)-6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepine-9-carbonitrile.
What is the SMILES notation for 2-(3,4-dimethoxyanilino)-6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepine-9-carbonitrile?
The canonical SMILES for 2-(3,4-dimethoxyanilino)-6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepine-9-carbonitrile is COc1ccc(Nc2ncc3c(n2)-c2ccc(C#N)cc2NC(=O)C3)cc1OC.
What is the InChIKey of 2-(3,4-dimethoxyanilino)-6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepine-9-carbonitrile?
The InChIKey is TYFQPVKAOZXHTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N5O3/c1-28-17-6-4-14(9-18(17)29-2)24-21-23-11-13-8-19(27)25-16-7-12(10-22)3-5-15(16)20(13)26-21/h3-7,9,11H,8H2,1-2H3,(H,25,27)(H,23,24,26).
What are the key properties of 2-(3,4-dimethoxyanilino)-6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepine-9-carbonitrile?
2-(3,4-dimethoxyanilino)-6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepine-9-carbonitrile has a molecular weight of 387.40 g/mol, XLogP of 3.27, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyanilino)-6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepine-9-carbonitrile is sourced from PubChem (CID 56946484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).