4-ethyl-2-[3-ethyl-4-(4-methylimidazol-1-yl)anilino]-5-methyl-6a,7,9,10-tetrahydro-[1,4]oxazino[3,4-h]pteridin-6-one

C24H29N7O2 — CID 138652354

IUPAC4-ethyl-2-[3-ethyl-4-(4-methylimidazol-1-yl)anilino]-5-methyl-6a,7,9,10-tetrahydro-[1,4]oxazino[3,4-h]pteridin-6-one
SMILESCCc1cc(Nc2nc(CC)c3c(n2)N2CCOCC2C(=O)N3C)ccc1-n1cnc(C)c1
InChIInChI=1S/C24H29N7O2/c1-5-16-11-17(7-8-19(16)30-12-15(3)25-14-30)26-24-27-18(6-2)21-22(28-24)31-9-10-33-13-20(31)23(32)29(21)4/h7-8,11-12,14,20H,5-6,9-10,13H2,1-4H3,(H,26,27,28)
InChIKeyYIASKPRACZHMQE-UHFFFAOYSA-N
MW447.54 g/mol
LogP3.02
Rot. Bonds5

About 4-ethyl-2-[3-ethyl-4-(4-methylimidazol-1-yl)anilino]-5-methyl-6a,7,9,10-tetrahydro-[1,4]oxazino[3,4-h]pteridin-6-one

4-ethyl-2-[3-ethyl-4-(4-methylimidazol-1-yl)anilino]-5-methyl-6a,7,9,10-tetrahydro-[1,4]oxazino[3,4-h]pteridin-6-one (PubChem CID 138652354) has the molecular formula C24H29N7O2 and a molecular weight of 447.54 g/mol. Its IUPAC name is 4-ethyl-2-[3-ethyl-4-(4-methylimidazol-1-yl)anilino]-5-methyl-6a,7,9,10-tetrahydro-[1,4]oxazino[3,4-h]pteridin-6-one.

Molecular Properties

Compound Name4-ethyl-2-[3-ethyl-4-(4-methylimidazol-1-yl)anilino]-5-methyl-6a,7,9,10-tetrahydro-[1,4]oxazino[3,4-h]pteridin-6-one
PubChem CID138652354
Molecular FormulaC24H29N7O2
Molecular Weight447.54 g/mol
Exact Mass447.24
IUPAC Name4-ethyl-2-[3-ethyl-4-(4-methylimidazol-1-yl)anilino]-5-methyl-6a,7,9,10-tetrahydro-[1,4]oxazino[3,4-h]pteridin-6-one
SMILESCCc1cc(Nc2nc(CC)c3c(n2)N2CCOCC2C(=O)N3C)ccc1-n1cnc(C)c1
InChIInChI=1S/C24H29N7O2/c1-5-16-11-17(7-8-19(16)30-12-15(3)25-14-30)26-24-27-18(6-2)21-22(28-24)31-9-10-33-13-20(31)23(32)29(21)4/h7-8,11-12,14,20H,5-6,9-10,13H2,1-4H3,(H,26,27,28)
InChIKeyYIASKPRACZHMQE-UHFFFAOYSA-N
XLogP3.02
TPSA88.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.54
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-2-[3-ethyl-4-(4-methylimidazol-1-yl)anilino]-5-methyl-6a,7,9,10-tetrahydro-[1,4]oxazino[3,4-h]pteridin-6-one?
The IUPAC name of 4-ethyl-2-[3-ethyl-4-(4-methylimidazol-1-yl)anilino]-5-methyl-6a,7,9,10-tetrahydro-[1,4]oxazino[3,4-h]pteridin-6-one (CID 138652354) is 4-ethyl-2-[3-ethyl-4-(4-methylimidazol-1-yl)anilino]-5-methyl-6a,7,9,10-tetrahydro-[1,4]oxazino[3,4-h]pteridin-6-one.
What is the SMILES notation for 4-ethyl-2-[3-ethyl-4-(4-methylimidazol-1-yl)anilino]-5-methyl-6a,7,9,10-tetrahydro-[1,4]oxazino[3,4-h]pteridin-6-one?
The canonical SMILES for 4-ethyl-2-[3-ethyl-4-(4-methylimidazol-1-yl)anilino]-5-methyl-6a,7,9,10-tetrahydro-[1,4]oxazino[3,4-h]pteridin-6-one is CCc1cc(Nc2nc(CC)c3c(n2)N2CCOCC2C(=O)N3C)ccc1-n1cnc(C)c1.
What is the InChIKey of 4-ethyl-2-[3-ethyl-4-(4-methylimidazol-1-yl)anilino]-5-methyl-6a,7,9,10-tetrahydro-[1,4]oxazino[3,4-h]pteridin-6-one?
The InChIKey is YIASKPRACZHMQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N7O2/c1-5-16-11-17(7-8-19(16)30-12-15(3)25-14-30)26-24-27-18(6-2)21-22(28-24)31-9-10-33-13-20(31)23(32)29(21)4/h7-8,11-12,14,20H,5-6,9-10,13H2,1-4H3,(H,26,27,28).
What are the key properties of 4-ethyl-2-[3-ethyl-4-(4-methylimidazol-1-yl)anilino]-5-methyl-6a,7,9,10-tetrahydro-[1,4]oxazino[3,4-h]pteridin-6-one?
4-ethyl-2-[3-ethyl-4-(4-methylimidazol-1-yl)anilino]-5-methyl-6a,7,9,10-tetrahydro-[1,4]oxazino[3,4-h]pteridin-6-one has a molecular weight of 447.54 g/mol, XLogP of 3.02, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-2-[3-ethyl-4-(4-methylimidazol-1-yl)anilino]-5-methyl-6a,7,9,10-tetrahydro-[1,4]oxazino[3,4-h]pteridin-6-one is sourced from PubChem (CID 138652354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).