4-[[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]methyl]-2,3-dihydro-1,4-benzoxazine

C18H23N5O — CID 75508154

IUPAC4-[[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]methyl]-2,3-dihydro-1,4-benzoxazine
SMILESCN1CCN(c2ncc(CN3CCOc4ccccc43)cn2)CC1
InChIInChI=1S/C18H23N5O/c1-21-6-8-22(9-7-21)18-19-12-15(13-20-18)14-23-10-11-24-17-5-3-2-4-16(17)23/h2-5,12-13H,6-11,14H2,1H3
InChIKeyUHYBSAZVSZEJIL-UHFFFAOYSA-N
MW325.42 g/mol
LogP1.63
Rot. Bonds3

About 4-[[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]methyl]-2,3-dihydro-1,4-benzoxazine

4-[[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]methyl]-2,3-dihydro-1,4-benzoxazine (PubChem CID 75508154) has the molecular formula C18H23N5O and a molecular weight of 325.42 g/mol. Its IUPAC name is 4-[[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]methyl]-2,3-dihydro-1,4-benzoxazine.

Molecular Properties

Compound Name4-[[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]methyl]-2,3-dihydro-1,4-benzoxazine
PubChem CID75508154
Molecular FormulaC18H23N5O
Molecular Weight325.42 g/mol
Exact Mass325.19
IUPAC Name4-[[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]methyl]-2,3-dihydro-1,4-benzoxazine
SMILESCN1CCN(c2ncc(CN3CCOc4ccccc43)cn2)CC1
InChIInChI=1S/C18H23N5O/c1-21-6-8-22(9-7-21)18-19-12-15(13-20-18)14-23-10-11-24-17-5-3-2-4-16(17)23/h2-5,12-13H,6-11,14H2,1H3
InChIKeyUHYBSAZVSZEJIL-UHFFFAOYSA-N
XLogP1.63
TPSA44.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.42
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]methyl]-2,3,4,5-tetrahydro-1-benzazepin-5-ol
CID 154753303
4-[(5-methyl-1,3-thiazol-2-yl)methyl]-2,3-dihydro-1,4-benzoxazine
CID 42599747
4-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,3-dihydro-1,4-benzoxazine
CID 75511652
3-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)aniline
CID 119030808
4-[(2-ethylpyrazol-3-yl)methyl]-2,3-dihydro-1,4-benzoxazine
CID 91648376
[2-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)phenyl]methanamine
CID 119054381
4-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)-2-methoxyphenol
CID 117219975
2-chloro-5-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)aniline
CID 117221511
4-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)-1,2-thiazol-5-amine
CID 117216388
5-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)-1-ethylpyrazol-3-amine
CID 117217208
3-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)-1,2-oxazol-5-amine
CID 117215596
17,23-dimethyl-4,11,20,28-tetraoxa-1,14,17,23-tetrazatricyclo[12.11.5.05,10]triaconta-5,7,9-triene
CID 174302354

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]methyl]-2,3-dihydro-1,4-benzoxazine?
The IUPAC name of 4-[[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]methyl]-2,3-dihydro-1,4-benzoxazine (CID 75508154) is 4-[[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]methyl]-2,3-dihydro-1,4-benzoxazine.
What is the SMILES notation for 4-[[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]methyl]-2,3-dihydro-1,4-benzoxazine?
The canonical SMILES for 4-[[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]methyl]-2,3-dihydro-1,4-benzoxazine is CN1CCN(c2ncc(CN3CCOc4ccccc43)cn2)CC1.
What is the InChIKey of 4-[[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]methyl]-2,3-dihydro-1,4-benzoxazine?
The InChIKey is UHYBSAZVSZEJIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O/c1-21-6-8-22(9-7-21)18-19-12-15(13-20-18)14-23-10-11-24-17-5-3-2-4-16(17)23/h2-5,12-13H,6-11,14H2,1H3.
What are the key properties of 4-[[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]methyl]-2,3-dihydro-1,4-benzoxazine?
4-[[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]methyl]-2,3-dihydro-1,4-benzoxazine has a molecular weight of 325.42 g/mol, XLogP of 1.63, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]methyl]-2,3-dihydro-1,4-benzoxazine is sourced from PubChem (CID 75508154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).