9-chloro-2-[3-[2-(dimethylamino)ethoxy]anilino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one

C22H22ClN5O2 — CID 56946803

IUPAC9-chloro-2-[3-[2-(dimethylamino)ethoxy]anilino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one
SMILESCN(C)CCOc1cccc(Nc2ncc3c(n2)-c2ccc(Cl)cc2NC(=O)C3)c1
InChIInChI=1S/C22H22ClN5O2/c1-28(2)8-9-30-17-5-3-4-16(12-17)25-22-24-13-14-10-20(29)26-19-11-15(23)6-7-18(19)21(14)27-22/h3-7,11-13H,8-10H2,1-2H3,(H,26,29)(H,24,25,27)
InChIKeyINPMKJOPCCGMEJ-UHFFFAOYSA-N
MW423.90 g/mol
LogP3.98
Rot. Bonds6

About 9-chloro-2-[3-[2-(dimethylamino)ethoxy]anilino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one

9-chloro-2-[3-[2-(dimethylamino)ethoxy]anilino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one (PubChem CID 56946803) has the molecular formula C22H22ClN5O2 and a molecular weight of 423.90 g/mol. Its IUPAC name is 9-chloro-2-[3-[2-(dimethylamino)ethoxy]anilino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one.

Molecular Properties

Compound Name9-chloro-2-[3-[2-(dimethylamino)ethoxy]anilino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one
PubChem CID56946803
Molecular FormulaC22H22ClN5O2
Molecular Weight423.90 g/mol
Exact Mass423.15
IUPAC Name9-chloro-2-[3-[2-(dimethylamino)ethoxy]anilino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one
SMILESCN(C)CCOc1cccc(Nc2ncc3c(n2)-c2ccc(Cl)cc2NC(=O)C3)c1
InChIInChI=1S/C22H22ClN5O2/c1-28(2)8-9-30-17-5-3-4-16(12-17)25-22-24-13-14-10-20(29)26-19-11-15(23)6-7-18(19)21(14)27-22/h3-7,11-13H,8-10H2,1-2H3,(H,26,29)(H,24,25,27)
InChIKeyINPMKJOPCCGMEJ-UHFFFAOYSA-N
XLogP3.98
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.90
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 9-chloro-2-[3-[2-(dimethylamino)ethoxy]anilino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one?
The IUPAC name of 9-chloro-2-[3-[2-(dimethylamino)ethoxy]anilino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one (CID 56946803) is 9-chloro-2-[3-[2-(dimethylamino)ethoxy]anilino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one.
What is the SMILES notation for 9-chloro-2-[3-[2-(dimethylamino)ethoxy]anilino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one?
The canonical SMILES for 9-chloro-2-[3-[2-(dimethylamino)ethoxy]anilino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one is CN(C)CCOc1cccc(Nc2ncc3c(n2)-c2ccc(Cl)cc2NC(=O)C3)c1.
What is the InChIKey of 9-chloro-2-[3-[2-(dimethylamino)ethoxy]anilino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one?
The InChIKey is INPMKJOPCCGMEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN5O2/c1-28(2)8-9-30-17-5-3-4-16(12-17)25-22-24-13-14-10-20(29)26-19-11-15(23)6-7-18(19)21(14)27-22/h3-7,11-13H,8-10H2,1-2H3,(H,26,29)(H,24,25,27).
What are the key properties of 9-chloro-2-[3-[2-(dimethylamino)ethoxy]anilino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one?
9-chloro-2-[3-[2-(dimethylamino)ethoxy]anilino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one has a molecular weight of 423.90 g/mol, XLogP of 3.98, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-chloro-2-[3-[2-(dimethylamino)ethoxy]anilino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one is sourced from PubChem (CID 56946803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).