2-[2-(1H-indol-3-yl)ethyl]-7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazine

C16H16N4O — CID 175974305

IUPAC2-[2-(1H-indol-3-yl)ethyl]-7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazine
SMILESc1ccc2c(CCc3ncc4c(n3)NCCO4)c[nH]c2c1
InChIInChI=1S/C16H16N4O/c1-2-4-13-12(3-1)11(9-18-13)5-6-15-19-10-14-16(20-15)17-7-8-21-14/h1-4,9-10,18H,5-8H2,(H,17,19,20)
InChIKeyBYRXSVNJLFKEEB-UHFFFAOYSA-N
MW280.33 g/mol
LogP2.55
Rot. Bonds3

About 2-[2-(1H-indol-3-yl)ethyl]-7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazine

2-[2-(1H-indol-3-yl)ethyl]-7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazine (PubChem CID 175974305) has the molecular formula C16H16N4O and a molecular weight of 280.33 g/mol. Its IUPAC name is 2-[2-(1H-indol-3-yl)ethyl]-7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazine.

Molecular Properties

Compound Name2-[2-(1H-indol-3-yl)ethyl]-7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazine
PubChem CID175974305
Molecular FormulaC16H16N4O
Molecular Weight280.33 g/mol
Exact Mass280.13
IUPAC Name2-[2-(1H-indol-3-yl)ethyl]-7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazine
SMILESc1ccc2c(CCc3ncc4c(n3)NCCO4)c[nH]c2c1
InChIInChI=1S/C16H16N4O/c1-2-4-13-12(3-1)11(9-18-13)5-6-15-19-10-14-16(20-15)17-7-8-21-14/h1-4,9-10,18H,5-8H2,(H,17,19,20)
InChIKeyBYRXSVNJLFKEEB-UHFFFAOYSA-N
XLogP2.55
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-(1H-indol-3-yl)ethyl]-6-methyl-7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazin-4-amine
CID 175863316
3-(2-pyridin-3-ylethyl)-1H-indole
CID 19005702
3-[4-(1H-indol-3-yl)butyl]-1H-indole
CID 57060044
3-[2-(2-chloropyrimidin-4-yl)ethyl]-1H-indole
CID 11253902
5-[2-(1H-indol-3-yl)ethyl]-3H-1,3,4-oxadiazole-2-thione
CID 86272987
3-[2-(1H-indol-3-yl)ethyl]-1,4,2-dioxazol-5-one
CID 139312081
3-(1H-indol-3-yl)propylazanium chloride
CID 28988
2-[2-(1H-indol-3-yl)ethyl]-3H-quinazolin-4-one
CID 136903472
3-(1H-indol-3-yl)propane-1,1-diol
CID 22219738
2-[2-(1H-indol-3-yl)ethyl]-7-(2,3,4-trimethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine
CID 121240671
1-(1H-indol-3-ylmethyl)isoquinoline
CID 24973276
4-[2-(1H-indol-3-yl)ethyl]benzene-1,3-diamine
CID 58608980

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1H-indol-3-yl)ethyl]-7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazine?
The IUPAC name of 2-[2-(1H-indol-3-yl)ethyl]-7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazine (CID 175974305) is 2-[2-(1H-indol-3-yl)ethyl]-7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazine.
What is the SMILES notation for 2-[2-(1H-indol-3-yl)ethyl]-7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazine?
The canonical SMILES for 2-[2-(1H-indol-3-yl)ethyl]-7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazine is c1ccc2c(CCc3ncc4c(n3)NCCO4)c[nH]c2c1.
What is the InChIKey of 2-[2-(1H-indol-3-yl)ethyl]-7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazine?
The InChIKey is BYRXSVNJLFKEEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O/c1-2-4-13-12(3-1)11(9-18-13)5-6-15-19-10-14-16(20-15)17-7-8-21-14/h1-4,9-10,18H,5-8H2,(H,17,19,20).
What are the key properties of 2-[2-(1H-indol-3-yl)ethyl]-7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazine?
2-[2-(1H-indol-3-yl)ethyl]-7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazine has a molecular weight of 280.33 g/mol, XLogP of 2.55, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1H-indol-3-yl)ethyl]-7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazine is sourced from PubChem (CID 175974305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).