6a-ethyl-5-methyl-2-(5-phenyl-3H-pyrazol-4-yl)-9,10-dihydro-7H-[1,4]oxazino[3,4-h]pteridin-6-one;2-chloro-6a-ethyl-5-methyl-9,10-dihydro-7H-[1,4]oxazino[3,4-h]pteridin-6-one;ethynylbenzene;methane

C43H51ClN10O4 — CID 157147424

IUPAC6a-ethyl-5-methyl-2-(5-phenyl-3H-pyrazol-4-yl)-9,10-dihydro-7H-[1,4]oxazino[3,4-h]pteridin-6-one;2-chloro-6a-ethyl-5-methyl-9,10-dihydro-7H-[1,4]oxazino[3,4-h]pteridin-6-one;ethynylbenzene;methane
SMILESC.C.C#Cc1ccccc1.CCC12COCCN1c1nc(C3=C(c4ccccc4)N=NC3)ncc1N(C)C2=O.CCC12COCCN1c1nc(Cl)ncc1N(C)C2=O
InChIInChI=1S/C21H22N6O2.C12H15ClN4O2.C8H6.2CH4/c1-3-21-13-29-10-9-27(21)19-16(26(2)20(21)28)12-22-18(24-19)15-11-23-25-17(15)14-7-5-4-6-8-14;1-3-12-7-19-5-4-17(12)9-8(16(2)10(12)18)6-14-11(13)15-9;1-2-8-6-4-3-5-7-8;;/h4-8,12H,3,9-11,13H2,1-2H3;6H,3-5,7H2,1-2H3;1,3-7H;2*1H4
InChIKeyAKWDEHYELJTIBU-UHFFFAOYSA-N
MW807.40 g/mol
LogP6.80
Rot. Bonds4

About 6a-ethyl-5-methyl-2-(5-phenyl-3H-pyrazol-4-yl)-9,10-dihydro-7H-[1,4]oxazino[3,4-h]pteridin-6-one;2-chloro-6a-ethyl-5-methyl-9,10-dihydro-7H-[1,4]oxazino[3,4-h]pteridin-6-one;ethynylbenzene;methane

6a-ethyl-5-methyl-2-(5-phenyl-3H-pyrazol-4-yl)-9,10-dihydro-7H-[1,4]oxazino[3,4-h]pteridin-6-one;2-chloro-6a-ethyl-5-methyl-9,10-dihydro-7H-[1,4]oxazino[3,4-h]pteridin-6-one;ethynylbenzene;methane (PubChem CID 157147424) has the molecular formula C43H51ClN10O4 and a molecular weight of 807.40 g/mol. Its IUPAC name is 6a-ethyl-5-methyl-2-(5-phenyl-3H-pyrazol-4-yl)-9,10-dihydro-7H-[1,4]oxazino[3,4-h]pteridin-6-one;2-chloro-6a-ethyl-5-methyl-9,10-dihydro-7H-[1,4]oxazino[3,4-h]pteridin-6-one;ethynylbenzene;methane.

Molecular Properties

Compound Name6a-ethyl-5-methyl-2-(5-phenyl-3H-pyrazol-4-yl)-9,10-dihydro-7H-[1,4]oxazino[3,4-h]pteridin-6-one;2-chloro-6a-ethyl-5-methyl-9,10-dihydro-7H-[1,4]oxazino[3,4-h]pteridin-6-one;ethynylbenzene;methane
PubChem CID157147424
Molecular FormulaC43H51ClN10O4
Molecular Weight807.40 g/mol
Exact Mass806.38
IUPAC Name6a-ethyl-5-methyl-2-(5-phenyl-3H-pyrazol-4-yl)-9,10-dihydro-7H-[1,4]oxazino[3,4-h]pteridin-6-one;2-chloro-6a-ethyl-5-methyl-9,10-dihydro-7H-[1,4]oxazino[3,4-h]pteridin-6-one;ethynylbenzene;methane
SMILESC.C.C#Cc1ccccc1.CCC12COCCN1c1nc(C3=C(c4ccccc4)N=NC3)ncc1N(C)C2=O.CCC12COCCN1c1nc(Cl)ncc1N(C)C2=O
InChIInChI=1S/C21H22N6O2.C12H15ClN4O2.C8H6.2CH4/c1-3-21-13-29-10-9-27(21)19-16(26(2)20(21)28)12-22-18(24-19)15-11-23-25-17(15)14-7-5-4-6-8-14;1-3-12-7-19-5-4-17(12)9-8(16(2)10(12)18)6-14-11(13)15-9;1-2-8-6-4-3-5-7-8;;/h4-8,12H,3,9-11,13H2,1-2H3;6H,3-5,7H2,1-2H3;1,3-7H;2*1H4
InChIKeyAKWDEHYELJTIBU-UHFFFAOYSA-N
XLogP6.80
TPSA141.84 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500807.40
LogP ≤ 56.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 6a-ethyl-5-methyl-2-(5-phenyl-3H-pyrazol-4-yl)-9,10-dihydro-7H-[1,4]oxazino[3,4-h]pteridin-6-one;2-chloro-6a-ethyl-5-methyl-9,10-dihydro-7H-[1,4]oxazino[3,4-h]pteridin-6-one;ethynylbenzene;methane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6a-ethyl-5-methyl-2-(5-phenyl-3H-pyrazol-4-yl)-9,10-dihydro-7H-[1,4]oxazino[3,4-h]pteridin-6-one;2-chloro-6a-ethyl-5-methyl-9,10-dihydro-7H-[1,4]oxazino[3,4-h]pteridin-6-one;ethynylbenzene;methane?
The IUPAC name of 6a-ethyl-5-methyl-2-(5-phenyl-3H-pyrazol-4-yl)-9,10-dihydro-7H-[1,4]oxazino[3,4-h]pteridin-6-one;2-chloro-6a-ethyl-5-methyl-9,10-dihydro-7H-[1,4]oxazino[3,4-h]pteridin-6-one;ethynylbenzene;methane (CID 157147424) is 6a-ethyl-5-methyl-2-(5-phenyl-3H-pyrazol-4-yl)-9,10-dihydro-7H-[1,4]oxazino[3,4-h]pteridin-6-one;2-chloro-6a-ethyl-5-methyl-9,10-dihydro-7H-[1,4]oxazino[3,4-h]pteridin-6-one;ethynylbenzene;methane.
What is the SMILES notation for 6a-ethyl-5-methyl-2-(5-phenyl-3H-pyrazol-4-yl)-9,10-dihydro-7H-[1,4]oxazino[3,4-h]pteridin-6-one;2-chloro-6a-ethyl-5-methyl-9,10-dihydro-7H-[1,4]oxazino[3,4-h]pteridin-6-one;ethynylbenzene;methane?
The canonical SMILES for 6a-ethyl-5-methyl-2-(5-phenyl-3H-pyrazol-4-yl)-9,10-dihydro-7H-[1,4]oxazino[3,4-h]pteridin-6-one;2-chloro-6a-ethyl-5-methyl-9,10-dihydro-7H-[1,4]oxazino[3,4-h]pteridin-6-one;ethynylbenzene;methane is C.C.C#Cc1ccccc1.CCC12COCCN1c1nc(C3=C(c4ccccc4)N=NC3)ncc1N(C)C2=O.CCC12COCCN1c1nc(Cl)ncc1N(C)C2=O.
What is the InChIKey of 6a-ethyl-5-methyl-2-(5-phenyl-3H-pyrazol-4-yl)-9,10-dihydro-7H-[1,4]oxazino[3,4-h]pteridin-6-one;2-chloro-6a-ethyl-5-methyl-9,10-dihydro-7H-[1,4]oxazino[3,4-h]pteridin-6-one;ethynylbenzene;methane?
The InChIKey is AKWDEHYELJTIBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O2.C12H15ClN4O2.C8H6.2CH4/c1-3-21-13-29-10-9-27(21)19-16(26(2)20(21)28)12-22-18(24-19)15-11-23-25-17(15)14-7-5-4-6-8-14;1-3-12-7-19-5-4-17(12)9-8(16(2)10(12)18)6-14-11(13)15-9;1-2-8-6-4-3-5-7-8;;/h4-8,12H,3,9-11,13H2,1-2H3;6H,3-5,7H2,1-2H3;1,3-7H;2*1H4.
What are the key properties of 6a-ethyl-5-methyl-2-(5-phenyl-3H-pyrazol-4-yl)-9,10-dihydro-7H-[1,4]oxazino[3,4-h]pteridin-6-one;2-chloro-6a-ethyl-5-methyl-9,10-dihydro-7H-[1,4]oxazino[3,4-h]pteridin-6-one;ethynylbenzene;methane?
6a-ethyl-5-methyl-2-(5-phenyl-3H-pyrazol-4-yl)-9,10-dihydro-7H-[1,4]oxazino[3,4-h]pteridin-6-one;2-chloro-6a-ethyl-5-methyl-9,10-dihydro-7H-[1,4]oxazino[3,4-h]pteridin-6-one;ethynylbenzene;methane has a molecular weight of 807.40 g/mol, XLogP of 6.80, 4 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 6a-ethyl-5-methyl-2-(5-phenyl-3H-pyrazol-4-yl)-9,10-dihydro-7H-[1,4]oxazino[3,4-h]pteridin-6-one;2-chloro-6a-ethyl-5-methyl-9,10-dihydro-7H-[1,4]oxazino[3,4-h]pteridin-6-one;ethynylbenzene;methane is sourced from PubChem (CID 157147424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).