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

C23H27N7O3 — CID 138652397

IUPAC(6aR)-4-ethyl-2-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-5-methyl-6a,7,9,10-tetrahydro-[1,4]oxazino[3,4-h]pteridin-6-one
SMILESCCc1nc(Nc2ccc(-n3cnc(C)c3)c(OC)c2)nc2c1N(C)C(=O)[C@H]1COCCN21
InChIInChI=1S/C23H27N7O3/c1-5-16-20-21(30-8-9-33-12-18(30)22(31)28(20)3)27-23(26-16)25-15-6-7-17(19(10-15)32-4)29-11-14(2)24-13-29/h6-7,10-11,13,18H,5,8-9,12H2,1-4H3,(H,25,26,27)/t18-/m1/s1
InChIKeyYRUUSNDZMSSRPX-GOSISDBHSA-N
MW449.52 g/mol
LogP2.47
Rot. Bonds5

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

(6aR)-4-ethyl-2-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-5-methyl-6a,7,9,10-tetrahydro-[1,4]oxazino[3,4-h]pteridin-6-one (PubChem CID 138652397) has the molecular formula C23H27N7O3 and a molecular weight of 449.52 g/mol. Its IUPAC name is (6aR)-4-ethyl-2-[3-methoxy-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 Name(6aR)-4-ethyl-2-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-5-methyl-6a,7,9,10-tetrahydro-[1,4]oxazino[3,4-h]pteridin-6-one
PubChem CID138652397
Molecular FormulaC23H27N7O3
Molecular Weight449.52 g/mol
Exact Mass449.22
IUPAC Name(6aR)-4-ethyl-2-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-5-methyl-6a,7,9,10-tetrahydro-[1,4]oxazino[3,4-h]pteridin-6-one
SMILESCCc1nc(Nc2ccc(-n3cnc(C)c3)c(OC)c2)nc2c1N(C)C(=O)[C@H]1COCCN21
InChIInChI=1S/C23H27N7O3/c1-5-16-20-21(30-8-9-33-12-18(30)22(31)28(20)3)27-23(26-16)25-15-6-7-17(19(10-15)32-4)29-11-14(2)24-13-29/h6-7,10-11,13,18H,5,8-9,12H2,1-4H3,(H,25,26,27)/t18-/m1/s1
InChIKeyYRUUSNDZMSSRPX-GOSISDBHSA-N
XLogP2.47
TPSA97.64 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.52
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

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Related Compounds

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
4-ethyl-8-hydroxy-5-(2-methoxyethyl)-2-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-6a,7,8,9-tetrahydropyrrolo[2,1-h]pteridin-6-one
CID 138653270
N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-5-methyl-6-methylidene-4-(2-methylpropyl)-6a,7,8,9-tetrahydropyrrolo[2,1-h]pteridin-2-amine
CID 118011307
4-ethyl-7-(4-fluorophenyl)-2-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-6a,7,8,9-tetrahydro-5H-pyrimido[4,5-e]indolizin-6-one
CID 159509857
14-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-2,10-dimethyl-4,7-dioxa-2,10,13,15-tetrazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-one
CID 123926016
N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-5-methyl-6-methylidene-6a,7,8,9-tetrahydropyrrolo[2,1-h]pteridin-2-amine
CID 118011296
4,6-dichloro-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1,3,5-triazin-2-amine
CID 87317448
7-(methoxymethyl)-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-8-methyl-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine
CID 123144528
6-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-4-N-methyl-2-(oxetan-3-yl)pyrazolo[3,4-d]pyrimidine-4,6-diamine
CID 178075710
benzene;N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-8-methyl-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine;molecular hydrogen
CID 144890338
4-ethyl-5-methyl-2-[4-(2-methyl-4-pyridinyl)anilino]-6a,7,8,9-tetrahydropyrrolo[2,1-h]pteridin-6-one
CID 71715915
(7R)-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-8-methyl-7-(phenoxymethyl)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine
CID 118246283

Frequently Asked Questions

What is the IUPAC name of (6aR)-4-ethyl-2-[3-methoxy-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 (6aR)-4-ethyl-2-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-5-methyl-6a,7,9,10-tetrahydro-[1,4]oxazino[3,4-h]pteridin-6-one (CID 138652397) is (6aR)-4-ethyl-2-[3-methoxy-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 (6aR)-4-ethyl-2-[3-methoxy-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 (6aR)-4-ethyl-2-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-5-methyl-6a,7,9,10-tetrahydro-[1,4]oxazino[3,4-h]pteridin-6-one is CCc1nc(Nc2ccc(-n3cnc(C)c3)c(OC)c2)nc2c1N(C)C(=O)[C@H]1COCCN21.
What is the InChIKey of (6aR)-4-ethyl-2-[3-methoxy-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 YRUUSNDZMSSRPX-GOSISDBHSA-N. The full InChI is InChI=1S/C23H27N7O3/c1-5-16-20-21(30-8-9-33-12-18(30)22(31)28(20)3)27-23(26-16)25-15-6-7-17(19(10-15)32-4)29-11-14(2)24-13-29/h6-7,10-11,13,18H,5,8-9,12H2,1-4H3,(H,25,26,27)/t18-/m1/s1.
What are the key properties of (6aR)-4-ethyl-2-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-5-methyl-6a,7,9,10-tetrahydro-[1,4]oxazino[3,4-h]pteridin-6-one?
(6aR)-4-ethyl-2-[3-methoxy-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 449.52 g/mol, XLogP of 2.47, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR)-4-ethyl-2-[3-methoxy-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 138652397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).