4-(2,6-dimethyl-5-propan-2-ylpyrimidin-4-yl)-7-(5,6-dimethyl-3-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepine

C25H30N4O — CID 91171522

IUPAC4-(2,6-dimethyl-5-propan-2-ylpyrimidin-4-yl)-7-(5,6-dimethyl-3-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepine
SMILESCc1nc(C)c(C(C)C)c(N2CCOc3ccc(-c4cnc(C)c(C)c4)cc3C2)n1
InChIInChI=1S/C25H30N4O/c1-15(2)24-18(5)27-19(6)28-25(24)29-9-10-30-23-8-7-20(12-22(23)14-29)21-11-16(3)17(4)26-13-21/h7-8,11-13,15H,9-10,14H2,1-6H3
InChIKeyIQCIKWGRHORCFL-UHFFFAOYSA-N
MW402.54 g/mol
LogP5.29
Rot. Bonds3

About 4-(2,6-dimethyl-5-propan-2-ylpyrimidin-4-yl)-7-(5,6-dimethyl-3-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepine

4-(2,6-dimethyl-5-propan-2-ylpyrimidin-4-yl)-7-(5,6-dimethyl-3-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepine (PubChem CID 91171522) has the molecular formula C25H30N4O and a molecular weight of 402.54 g/mol. Its IUPAC name is 4-(2,6-dimethyl-5-propan-2-ylpyrimidin-4-yl)-7-(5,6-dimethyl-3-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepine.

Molecular Properties

Compound Name4-(2,6-dimethyl-5-propan-2-ylpyrimidin-4-yl)-7-(5,6-dimethyl-3-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepine
PubChem CID91171522
Molecular FormulaC25H30N4O
Molecular Weight402.54 g/mol
Exact Mass402.24
IUPAC Name4-(2,6-dimethyl-5-propan-2-ylpyrimidin-4-yl)-7-(5,6-dimethyl-3-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepine
SMILESCc1nc(C)c(C(C)C)c(N2CCOc3ccc(-c4cnc(C)c(C)c4)cc3C2)n1
InChIInChI=1S/C25H30N4O/c1-15(2)24-18(5)27-19(6)28-25(24)29-9-10-30-23-8-7-20(12-22(23)14-29)21-11-16(3)17(4)26-13-21/h7-8,11-13,15H,9-10,14H2,1-6H3
InChIKeyIQCIKWGRHORCFL-UHFFFAOYSA-N
XLogP5.29
TPSA51.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.54
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-(2,6-dimethyl-5-propan-2-ylpyrimidin-4-yl)-7-(5,6-dimethyl-3-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepine with MolForge

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Launch Full Analysis

Related Compounds

4-methyl-6-[7-(2-methyl-1H-imidazo[4,5-b]pyridin-6-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-5-propan-2-ylpyrimidin-2-amine
CID 67616233
6-[4-[2-(2-aminoethyl)-6-methyl-5-propan-2-ylpyrimidin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-[1,3]thiazolo[5,4-b]pyridin-2-amine
CID 123491473
6-[4-(2-amino-6-methyl-5-propan-2-ylpyrimidin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-N-deuterio-[1,3]thiazolo[5,4-b]pyridin-2-amine
CID 154068376
N,N-dimethyl-1-[4-methyl-6-[7-(2-methyl-1H-pyrrolo[3,2-b]pyridin-6-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-5-propan-2-ylpyrimidin-2-yl]methanamine
CID 159002010
N-[5-[4-(2-amino-6-methyl-5-propan-2-ylpyrimidin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-2-(dimethylamino)-3-pyridinyl]methanesulfonamide
CID 57344786
methyl N-[6-[4-(2-amino-6-methyl-5-propan-2-ylpyrimidin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1H-benzimidazol-2-yl]carbamate
CID 67819640
4-methyl-6-[9-methyl-7-(4-methylpyrimidin-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-5-propan-2-ylpyrimidin-2-amine
CID 123426344
7-(7H-cyclopenta[b]pyridin-3-yl)-4-(7-methoxy-2-methylquinazolin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepine
CID 59586349
1-[6,6-dimethyl-4-[7-(2-methyl-1H-imidazo[4,5-b]pyridin-6-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-7,8-dihydro-5H-quinazolin-2-yl]-N,N-dimethylmethanamine;N,N-dimethyl-1-[4-methyl-6-[7-(2-methyl-1H-pyrrolo[3,2-b]pyridin-6-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-5-propan-2-ylpyrimidin-2-yl]methanamine
CID 159002009
6-[4-[5-bromo-2-[(dimethylamino)methyl]-6-methylpyrimidin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-[1,3]thiazolo[5,4-b]pyridin-2-amine
CID 59586466
(2R)-N-[(1R)-1-[4-(7-bromo-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-6-methyl-5-propan-2-ylpyrimidin-2-yl]ethyl]butane-2-sulfinamide
CID 86708045
N,N-dimethyl-1-[4-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-5-propan-2-ylpyrimidin-2-yl]methanamine
CID 66820240

Frequently Asked Questions

What is the IUPAC name of 4-(2,6-dimethyl-5-propan-2-ylpyrimidin-4-yl)-7-(5,6-dimethyl-3-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepine?
The IUPAC name of 4-(2,6-dimethyl-5-propan-2-ylpyrimidin-4-yl)-7-(5,6-dimethyl-3-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepine (CID 91171522) is 4-(2,6-dimethyl-5-propan-2-ylpyrimidin-4-yl)-7-(5,6-dimethyl-3-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepine.
What is the SMILES notation for 4-(2,6-dimethyl-5-propan-2-ylpyrimidin-4-yl)-7-(5,6-dimethyl-3-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepine?
The canonical SMILES for 4-(2,6-dimethyl-5-propan-2-ylpyrimidin-4-yl)-7-(5,6-dimethyl-3-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepine is Cc1nc(C)c(C(C)C)c(N2CCOc3ccc(-c4cnc(C)c(C)c4)cc3C2)n1.
What is the InChIKey of 4-(2,6-dimethyl-5-propan-2-ylpyrimidin-4-yl)-7-(5,6-dimethyl-3-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepine?
The InChIKey is IQCIKWGRHORCFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O/c1-15(2)24-18(5)27-19(6)28-25(24)29-9-10-30-23-8-7-20(12-22(23)14-29)21-11-16(3)17(4)26-13-21/h7-8,11-13,15H,9-10,14H2,1-6H3.
What are the key properties of 4-(2,6-dimethyl-5-propan-2-ylpyrimidin-4-yl)-7-(5,6-dimethyl-3-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepine?
4-(2,6-dimethyl-5-propan-2-ylpyrimidin-4-yl)-7-(5,6-dimethyl-3-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepine has a molecular weight of 402.54 g/mol, XLogP of 5.29, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,6-dimethyl-5-propan-2-ylpyrimidin-4-yl)-7-(5,6-dimethyl-3-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepine is sourced from PubChem (CID 91171522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).