1-[[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]methyl]-2,3,4,5-tetrahydro-1-benzazepin-5-ol

C20H27N5O — CID 154753303

IUPAC1-[[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]methyl]-2,3,4,5-tetrahydro-1-benzazepin-5-ol
SMILESCN1CCN(c2ncc(CN3CCCC(O)c4ccccc43)cn2)CC1
InChIInChI=1S/C20H27N5O/c1-23-9-11-24(12-10-23)20-21-13-16(14-22-20)15-25-8-4-7-19(26)17-5-2-3-6-18(17)25/h2-3,5-6,13-14,19,26H,4,7-12,15H2,1H3
InChIKeyCNKWRVWKUQMXTF-UHFFFAOYSA-N
MW353.47 g/mol
LogP2.06
Rot. Bonds3

About 1-[[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]methyl]-2,3,4,5-tetrahydro-1-benzazepin-5-ol

1-[[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]methyl]-2,3,4,5-tetrahydro-1-benzazepin-5-ol (PubChem CID 154753303) has the molecular formula C20H27N5O and a molecular weight of 353.47 g/mol. Its IUPAC name is 1-[[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]methyl]-2,3,4,5-tetrahydro-1-benzazepin-5-ol.

Molecular Properties

Compound Name1-[[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]methyl]-2,3,4,5-tetrahydro-1-benzazepin-5-ol
PubChem CID154753303
Molecular FormulaC20H27N5O
Molecular Weight353.47 g/mol
Exact Mass353.22
IUPAC Name1-[[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]methyl]-2,3,4,5-tetrahydro-1-benzazepin-5-ol
SMILESCN1CCN(c2ncc(CN3CCCC(O)c4ccccc43)cn2)CC1
InChIInChI=1S/C20H27N5O/c1-23-9-11-24(12-10-23)20-21-13-16(14-22-20)15-25-8-4-7-19(26)17-5-2-3-6-18(17)25/h2-3,5-6,13-14,19,26H,4,7-12,15H2,1H3
InChIKeyCNKWRVWKUQMXTF-UHFFFAOYSA-N
XLogP2.06
TPSA55.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]methyl]-2,3,4,5-tetrahydro-1-benzazepin-5-ol with MolForge

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Related Compounds

4-[[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]methyl]-2,3-dihydro-1,4-benzoxazine
CID 75508154
1-[(4-methyl-1,2,4-triazol-3-yl)methyl]-2,3,4,5-tetrahydro-1-benzazepin-5-ol
CID 114338490
1-[(3,4-difluorophenyl)methyl]-2,3,4,5-tetrahydro-1-benzazepin-5-ol
CID 104558354
1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2,3,4,5-tetrahydro-1-benzazepin-5-ol
CID 104558374
1-benzyl-3,4-dihydro-2H-quinolin-4-ol
CID 114337756
1-octyl-2,3,4,5-tetrahydro-1-benzazepin-5-ol
CID 114338347
1-[(3-cyclopropylimidazol-4-yl)methyl]-2,3,4,5-tetrahydro-1-benzazepin-5-ol
CID 114338343
1-(3-methoxy-3-methylbutyl)-2,3,4,5-tetrahydro-1-benzazepin-5-ol
CID 103024198
1-[(2-ethyl-5-methylpyrazol-3-yl)methyl]-2,3,4,5-tetrahydro-1-benzazepin-5-ol
CID 114338481
1-(2-bromoprop-2-enyl)-2,3,4,5-tetrahydro-1-benzazepin-5-ol
CID 104558248
2-(5-hydroxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-N-methylacetamide
CID 114338463
1-[(3,4-dimethylphenyl)methyl]-3,4-dihydro-2H-quinolin-4-ol
CID 114337768

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]methyl]-2,3,4,5-tetrahydro-1-benzazepin-5-ol?
The IUPAC name of 1-[[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]methyl]-2,3,4,5-tetrahydro-1-benzazepin-5-ol (CID 154753303) is 1-[[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]methyl]-2,3,4,5-tetrahydro-1-benzazepin-5-ol.
What is the SMILES notation for 1-[[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]methyl]-2,3,4,5-tetrahydro-1-benzazepin-5-ol?
The canonical SMILES for 1-[[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]methyl]-2,3,4,5-tetrahydro-1-benzazepin-5-ol is CN1CCN(c2ncc(CN3CCCC(O)c4ccccc43)cn2)CC1.
What is the InChIKey of 1-[[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]methyl]-2,3,4,5-tetrahydro-1-benzazepin-5-ol?
The InChIKey is CNKWRVWKUQMXTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O/c1-23-9-11-24(12-10-23)20-21-13-16(14-22-20)15-25-8-4-7-19(26)17-5-2-3-6-18(17)25/h2-3,5-6,13-14,19,26H,4,7-12,15H2,1H3.
What are the key properties of 1-[[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]methyl]-2,3,4,5-tetrahydro-1-benzazepin-5-ol?
1-[[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]methyl]-2,3,4,5-tetrahydro-1-benzazepin-5-ol has a molecular weight of 353.47 g/mol, XLogP of 2.06, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]methyl]-2,3,4,5-tetrahydro-1-benzazepin-5-ol is sourced from PubChem (CID 154753303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).