10-bromo-2-(3,4-dimethoxyanilino)-6,7-dihydro-5H-pyrimido[5,4-d][1]benzazepin-6-ol

C20H19BrN4O3 — CID 143213782

IUPAC10-bromo-2-(3,4-dimethoxyanilino)-6,7-dihydro-5H-pyrimido[5,4-d][1]benzazepin-6-ol
SMILESCOc1ccc(Nc2ncc3c(n2)-c2cc(Br)ccc2NC(O)C3)cc1OC
InChIInChI=1S/C20H19BrN4O3/c1-27-16-6-4-13(9-17(16)28-2)23-20-22-10-11-7-18(26)24-15-5-3-12(21)8-14(15)19(11)25-20/h3-6,8-10,18,24,26H,7H2,1-2H3,(H,22,23,25)
InChIKeyPUBDEMHIZRQUSB-UHFFFAOYSA-N
MW443.30 g/mol
LogP3.95
Rot. Bonds4

About 10-bromo-2-(3,4-dimethoxyanilino)-6,7-dihydro-5H-pyrimido[5,4-d][1]benzazepin-6-ol

10-bromo-2-(3,4-dimethoxyanilino)-6,7-dihydro-5H-pyrimido[5,4-d][1]benzazepin-6-ol (PubChem CID 143213782) has the molecular formula C20H19BrN4O3 and a molecular weight of 443.30 g/mol. Its IUPAC name is 10-bromo-2-(3,4-dimethoxyanilino)-6,7-dihydro-5H-pyrimido[5,4-d][1]benzazepin-6-ol.

Molecular Properties

Compound Name10-bromo-2-(3,4-dimethoxyanilino)-6,7-dihydro-5H-pyrimido[5,4-d][1]benzazepin-6-ol
PubChem CID143213782
Molecular FormulaC20H19BrN4O3
Molecular Weight443.30 g/mol
Exact Mass442.06
IUPAC Name10-bromo-2-(3,4-dimethoxyanilino)-6,7-dihydro-5H-pyrimido[5,4-d][1]benzazepin-6-ol
SMILESCOc1ccc(Nc2ncc3c(n2)-c2cc(Br)ccc2NC(O)C3)cc1OC
InChIInChI=1S/C20H19BrN4O3/c1-27-16-6-4-13(9-17(16)28-2)23-20-22-10-11-7-18(26)24-15-5-3-12(21)8-14(15)19(11)25-20/h3-6,8-10,18,24,26H,7H2,1-2H3,(H,22,23,25)
InChIKeyPUBDEMHIZRQUSB-UHFFFAOYSA-N
XLogP3.95
TPSA88.53 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.30
LogP ≤ 53.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 10-bromo-2-(3,4-dimethoxyanilino)-6,7-dihydro-5H-pyrimido[5,4-d][1]benzazepin-6-ol?
The IUPAC name of 10-bromo-2-(3,4-dimethoxyanilino)-6,7-dihydro-5H-pyrimido[5,4-d][1]benzazepin-6-ol (CID 143213782) is 10-bromo-2-(3,4-dimethoxyanilino)-6,7-dihydro-5H-pyrimido[5,4-d][1]benzazepin-6-ol.
What is the SMILES notation for 10-bromo-2-(3,4-dimethoxyanilino)-6,7-dihydro-5H-pyrimido[5,4-d][1]benzazepin-6-ol?
The canonical SMILES for 10-bromo-2-(3,4-dimethoxyanilino)-6,7-dihydro-5H-pyrimido[5,4-d][1]benzazepin-6-ol is COc1ccc(Nc2ncc3c(n2)-c2cc(Br)ccc2NC(O)C3)cc1OC.
What is the InChIKey of 10-bromo-2-(3,4-dimethoxyanilino)-6,7-dihydro-5H-pyrimido[5,4-d][1]benzazepin-6-ol?
The InChIKey is PUBDEMHIZRQUSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrN4O3/c1-27-16-6-4-13(9-17(16)28-2)23-20-22-10-11-7-18(26)24-15-5-3-12(21)8-14(15)19(11)25-20/h3-6,8-10,18,24,26H,7H2,1-2H3,(H,22,23,25).
What are the key properties of 10-bromo-2-(3,4-dimethoxyanilino)-6,7-dihydro-5H-pyrimido[5,4-d][1]benzazepin-6-ol?
10-bromo-2-(3,4-dimethoxyanilino)-6,7-dihydro-5H-pyrimido[5,4-d][1]benzazepin-6-ol has a molecular weight of 443.30 g/mol, XLogP of 3.95, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 10-bromo-2-(3,4-dimethoxyanilino)-6,7-dihydro-5H-pyrimido[5,4-d][1]benzazepin-6-ol is sourced from PubChem (CID 143213782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).