(2-methylpyrimidin-5-yl)methyl N-ethyl-N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate

C21H24N6O3 — CID 59661951

IUPAC(2-methylpyrimidin-5-yl)methyl N-ethyl-N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
SMILESCCN(C(=O)OCc1cnc(C)nc1)c1ccc2c(c1)N(Cc1cnc[nH]1)CCO2
InChIInChI=1S/C21H24N6O3/c1-3-27(21(28)30-13-16-9-23-15(2)24-10-16)18-4-5-20-19(8-18)26(6-7-29-20)12-17-11-22-14-25-17/h4-5,8-11,14H,3,6-7,12-13H2,1-2H3,(H,22,25)
InChIKeyJZDZMYOLBXXGRP-UHFFFAOYSA-N
MW408.46 g/mol
LogP3.07
Rot. Bonds6

About (2-methylpyrimidin-5-yl)methyl N-ethyl-N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate

(2-methylpyrimidin-5-yl)methyl N-ethyl-N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate (PubChem CID 59661951) has the molecular formula C21H24N6O3 and a molecular weight of 408.46 g/mol. Its IUPAC name is (2-methylpyrimidin-5-yl)methyl N-ethyl-N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate.

Molecular Properties

Compound Name(2-methylpyrimidin-5-yl)methyl N-ethyl-N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
PubChem CID59661951
Molecular FormulaC21H24N6O3
Molecular Weight408.46 g/mol
Exact Mass408.19
IUPAC Name(2-methylpyrimidin-5-yl)methyl N-ethyl-N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
SMILESCCN(C(=O)OCc1cnc(C)nc1)c1ccc2c(c1)N(Cc1cnc[nH]1)CCO2
InChIInChI=1S/C21H24N6O3/c1-3-27(21(28)30-13-16-9-23-15(2)24-10-16)18-4-5-20-19(8-18)26(6-7-29-20)12-17-11-22-14-25-17/h4-5,8-11,14H,3,6-7,12-13H2,1-2H3,(H,22,25)
InChIKeyJZDZMYOLBXXGRP-UHFFFAOYSA-N
XLogP3.07
TPSA96.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.46
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2-methylpyrimidin-5-yl)methyl N-ethyl-N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?
The IUPAC name of (2-methylpyrimidin-5-yl)methyl N-ethyl-N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate (CID 59661951) is (2-methylpyrimidin-5-yl)methyl N-ethyl-N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate.
What is the SMILES notation for (2-methylpyrimidin-5-yl)methyl N-ethyl-N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?
The canonical SMILES for (2-methylpyrimidin-5-yl)methyl N-ethyl-N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate is CCN(C(=O)OCc1cnc(C)nc1)c1ccc2c(c1)N(Cc1cnc[nH]1)CCO2.
What is the InChIKey of (2-methylpyrimidin-5-yl)methyl N-ethyl-N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?
The InChIKey is JZDZMYOLBXXGRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N6O3/c1-3-27(21(28)30-13-16-9-23-15(2)24-10-16)18-4-5-20-19(8-18)26(6-7-29-20)12-17-11-22-14-25-17/h4-5,8-11,14H,3,6-7,12-13H2,1-2H3,(H,22,25).
What are the key properties of (2-methylpyrimidin-5-yl)methyl N-ethyl-N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?
(2-methylpyrimidin-5-yl)methyl N-ethyl-N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate has a molecular weight of 408.46 g/mol, XLogP of 3.07, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylpyrimidin-5-yl)methyl N-ethyl-N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate is sourced from PubChem (CID 59661951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).