ethane;4-[2-(1H-imidazol-5-yl)ethyl]-2,3-dihydro-1,4-benzoxazin-6-amine;methyl N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-6-yl]carbamate

C28H37N9O4 — CID 143417270

IUPACethane;4-[2-(1H-imidazol-5-yl)ethyl]-2,3-dihydro-1,4-benzoxazin-6-amine;methyl N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-6-yl]carbamate
SMILESCC.COC(=O)Nc1ccc2c(n1)N(Cc1cnc[nH]1)CCO2.Nc1ccc2c(c1)N(CCc1cnc[nH]1)CCO2
InChIInChI=1S/C13H15N5O3.C13H16N4O.C2H6/c1-20-13(19)17-11-3-2-10-12(16-11)18(4-5-21-10)7-9-6-14-8-15-9;14-10-1-2-13-12(7-10)17(5-6-18-13)4-3-11-8-15-9-16-11;1-2/h2-3,6,8H,4-5,7H2,1H3,(H,14,15)(H,16,17,19);1-2,7-9H,3-6,14H2,(H,15,16);1-2H3
InChIKeyDBPVGMFENFRJFM-UHFFFAOYSA-N
MW563.66 g/mol
LogP3.84
Rot. Bonds6

About ethane;4-[2-(1H-imidazol-5-yl)ethyl]-2,3-dihydro-1,4-benzoxazin-6-amine;methyl N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-6-yl]carbamate

ethane;4-[2-(1H-imidazol-5-yl)ethyl]-2,3-dihydro-1,4-benzoxazin-6-amine;methyl N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-6-yl]carbamate (PubChem CID 143417270) has the molecular formula C28H37N9O4 and a molecular weight of 563.66 g/mol. Its IUPAC name is ethane;4-[2-(1H-imidazol-5-yl)ethyl]-2,3-dihydro-1,4-benzoxazin-6-amine;methyl N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-6-yl]carbamate.

Molecular Properties

Compound Nameethane;4-[2-(1H-imidazol-5-yl)ethyl]-2,3-dihydro-1,4-benzoxazin-6-amine;methyl N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-6-yl]carbamate
PubChem CID143417270
Molecular FormulaC28H37N9O4
Molecular Weight563.66 g/mol
Exact Mass563.30
IUPAC Nameethane;4-[2-(1H-imidazol-5-yl)ethyl]-2,3-dihydro-1,4-benzoxazin-6-amine;methyl N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-6-yl]carbamate
SMILESCC.COC(=O)Nc1ccc2c(n1)N(Cc1cnc[nH]1)CCO2.Nc1ccc2c(c1)N(CCc1cnc[nH]1)CCO2
InChIInChI=1S/C13H15N5O3.C13H16N4O.C2H6/c1-20-13(19)17-11-3-2-10-12(16-11)18(4-5-21-10)7-9-6-14-8-15-9;14-10-1-2-13-12(7-10)17(5-6-18-13)4-3-11-8-15-9-16-11;1-2/h2-3,6,8H,4-5,7H2,1H3,(H,14,15)(H,16,17,19);1-2,7-9H,3-6,14H2,(H,15,16);1-2H3
InChIKeyDBPVGMFENFRJFM-UHFFFAOYSA-N
XLogP3.84
TPSA159.54 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.66
LogP ≤ 53.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze ethane;4-[2-(1H-imidazol-5-yl)ethyl]-2,3-dihydro-1,4-benzoxazin-6-amine;methyl N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-6-yl]carbamate with MolForge

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Related Compounds

N-(4-(3-Morpholinopyrazin-2-yloxy)phenyl)-1H-benzo[D]imidazol-2-amine
CID 46208939
(4R)-4-[(1S)-1-fluoroethyl]-3-[2-[[(1S)-1-(7-methoxy-4H-imidazo[5,1-c][1,4]benzoxazin-3-yl)ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one
CID 149984817
5-[[5-methyl-2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
CID 168295904
4-N-(3H-benzimidazol-5-yl)-2-N-[4-(2-morpholin-4-ylethoxy)phenyl]pyrimidine-2,4-diamine
CID 168293636
3-(1H-imidazo[4,5-b]pyridin-2-yl)-N-(4-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)propanamide
CID 60178312
N-(3-hydroxy-2H-1,4-benzoxazin-6-yl)-3-(3H-imidazo[4,5-b]pyridin-2-yl)propanamide
CID 60181398
1-ethyl-1-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-3-methylurea
CID 23729195
methyl N-ethyl-N-[8-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
CID 23729233
methyl N-[7-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
CID 23729458
methyl N-[8-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
CID 23729460
methyl N-[8-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-N-methylcarbamate
CID 23729463
Tert-butyl 2-fluoro-4-(3-(4-methylpiperazin-1-yl)pyrido[3,2-b]pyrazin-8-yloxy)phenylcarbamate
CID 46901757

Frequently Asked Questions

What is the IUPAC name of ethane;4-[2-(1H-imidazol-5-yl)ethyl]-2,3-dihydro-1,4-benzoxazin-6-amine;methyl N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-6-yl]carbamate?
The IUPAC name of ethane;4-[2-(1H-imidazol-5-yl)ethyl]-2,3-dihydro-1,4-benzoxazin-6-amine;methyl N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-6-yl]carbamate (CID 143417270) is ethane;4-[2-(1H-imidazol-5-yl)ethyl]-2,3-dihydro-1,4-benzoxazin-6-amine;methyl N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-6-yl]carbamate.
What is the SMILES notation for ethane;4-[2-(1H-imidazol-5-yl)ethyl]-2,3-dihydro-1,4-benzoxazin-6-amine;methyl N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-6-yl]carbamate?
The canonical SMILES for ethane;4-[2-(1H-imidazol-5-yl)ethyl]-2,3-dihydro-1,4-benzoxazin-6-amine;methyl N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-6-yl]carbamate is CC.COC(=O)Nc1ccc2c(n1)N(Cc1cnc[nH]1)CCO2.Nc1ccc2c(c1)N(CCc1cnc[nH]1)CCO2.
What is the InChIKey of ethane;4-[2-(1H-imidazol-5-yl)ethyl]-2,3-dihydro-1,4-benzoxazin-6-amine;methyl N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-6-yl]carbamate?
The InChIKey is DBPVGMFENFRJFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N5O3.C13H16N4O.C2H6/c1-20-13(19)17-11-3-2-10-12(16-11)18(4-5-21-10)7-9-6-14-8-15-9;14-10-1-2-13-12(7-10)17(5-6-18-13)4-3-11-8-15-9-16-11;1-2/h2-3,6,8H,4-5,7H2,1H3,(H,14,15)(H,16,17,19);1-2,7-9H,3-6,14H2,(H,15,16);1-2H3.
What are the key properties of ethane;4-[2-(1H-imidazol-5-yl)ethyl]-2,3-dihydro-1,4-benzoxazin-6-amine;methyl N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-6-yl]carbamate?
ethane;4-[2-(1H-imidazol-5-yl)ethyl]-2,3-dihydro-1,4-benzoxazin-6-amine;methyl N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-6-yl]carbamate has a molecular weight of 563.66 g/mol, XLogP of 3.84, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-[2-(1H-imidazol-5-yl)ethyl]-2,3-dihydro-1,4-benzoxazin-6-amine;methyl N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-6-yl]carbamate is sourced from PubChem (CID 143417270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).