2-[(2,6-dimethoxy-3-pyridinyl)amino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one

C19H17N5O3 — CID 59851167

IUPAC2-[(2,6-dimethoxy-3-pyridinyl)amino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one
SMILESCOc1ccc(Nc2ncc3c(n2)-c2ccccc2NC(=O)C3)c(OC)n1
InChIInChI=1S/C19H17N5O3/c1-26-16-8-7-14(18(23-16)27-2)22-19-20-10-11-9-15(25)21-13-6-4-3-5-12(13)17(11)24-19/h3-8,10H,9H2,1-2H3,(H,21,25)(H,20,22,24)
InChIKeyPCNTYLZFWBGQRA-UHFFFAOYSA-N
MW363.38 g/mol
LogP2.79
Rot. Bonds4

About 2-[(2,6-dimethoxy-3-pyridinyl)amino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one

2-[(2,6-dimethoxy-3-pyridinyl)amino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one (PubChem CID 59851167) has the molecular formula C19H17N5O3 and a molecular weight of 363.38 g/mol. Its IUPAC name is 2-[(2,6-dimethoxy-3-pyridinyl)amino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one.

Molecular Properties

Compound Name2-[(2,6-dimethoxy-3-pyridinyl)amino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one
PubChem CID59851167
Molecular FormulaC19H17N5O3
Molecular Weight363.38 g/mol
Exact Mass363.13
IUPAC Name2-[(2,6-dimethoxy-3-pyridinyl)amino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one
SMILESCOc1ccc(Nc2ncc3c(n2)-c2ccccc2NC(=O)C3)c(OC)n1
InChIInChI=1S/C19H17N5O3/c1-26-16-8-7-14(18(23-16)27-2)22-19-20-10-11-9-15(25)21-13-6-4-3-5-12(13)17(11)24-19/h3-8,10H,9H2,1-2H3,(H,21,25)(H,20,22,24)
InChIKeyPCNTYLZFWBGQRA-UHFFFAOYSA-N
XLogP2.79
TPSA98.26 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.38
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,6-dimethoxy-3-pyridinyl)amino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one?
The IUPAC name of 2-[(2,6-dimethoxy-3-pyridinyl)amino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one (CID 59851167) is 2-[(2,6-dimethoxy-3-pyridinyl)amino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one.
What is the SMILES notation for 2-[(2,6-dimethoxy-3-pyridinyl)amino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one?
The canonical SMILES for 2-[(2,6-dimethoxy-3-pyridinyl)amino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one is COc1ccc(Nc2ncc3c(n2)-c2ccccc2NC(=O)C3)c(OC)n1.
What is the InChIKey of 2-[(2,6-dimethoxy-3-pyridinyl)amino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one?
The InChIKey is PCNTYLZFWBGQRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N5O3/c1-26-16-8-7-14(18(23-16)27-2)22-19-20-10-11-9-15(25)21-13-6-4-3-5-12(13)17(11)24-19/h3-8,10H,9H2,1-2H3,(H,21,25)(H,20,22,24).
What are the key properties of 2-[(2,6-dimethoxy-3-pyridinyl)amino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one?
2-[(2,6-dimethoxy-3-pyridinyl)amino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one has a molecular weight of 363.38 g/mol, XLogP of 2.79, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,6-dimethoxy-3-pyridinyl)amino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one is sourced from PubChem (CID 59851167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).