3-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]aniline

C23H21N5O2 — CID 90388459

IUPAC3-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]aniline
SMILESCOc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(-c3cccc(N)c3)c12
InChIInChI=1S/C23H21N5O2/c1-11-20(12(2)30-28-11)17-9-18-16(10-19(17)29-4)21-22(14-6-5-7-15(24)8-14)25-13(3)26-23(21)27-18/h5-10H,24H2,1-4H3,(H,25,26,27)
InChIKeyGCHDYIRBHRRXKN-UHFFFAOYSA-N
MW399.45 g/mol
LogP4.95
Rot. Bonds3

About 3-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]aniline

3-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]aniline (PubChem CID 90388459) has the molecular formula C23H21N5O2 and a molecular weight of 399.45 g/mol. Its IUPAC name is 3-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]aniline.

Molecular Properties

Compound Name3-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]aniline
PubChem CID90388459
Molecular FormulaC23H21N5O2
Molecular Weight399.45 g/mol
Exact Mass399.17
IUPAC Name3-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]aniline
SMILESCOc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(-c3cccc(N)c3)c12
InChIInChI=1S/C23H21N5O2/c1-11-20(12(2)30-28-11)17-9-18-16(10-19(17)29-4)21-22(14-6-5-7-15(24)8-14)25-13(3)26-23(21)27-18/h5-10H,24H2,1-4H3,(H,25,26,27)
InChIKeyGCHDYIRBHRRXKN-UHFFFAOYSA-N
XLogP4.95
TPSA102.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]aniline?
The IUPAC name of 3-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]aniline (CID 90388459) is 3-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]aniline.
What is the SMILES notation for 3-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]aniline?
The canonical SMILES for 3-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]aniline is COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(-c3cccc(N)c3)c12.
What is the InChIKey of 3-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]aniline?
The InChIKey is GCHDYIRBHRRXKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O2/c1-11-20(12(2)30-28-11)17-9-18-16(10-19(17)29-4)21-22(14-6-5-7-15(24)8-14)25-13(3)26-23(21)27-18/h5-10H,24H2,1-4H3,(H,25,26,27).
What are the key properties of 3-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]aniline?
3-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]aniline has a molecular weight of 399.45 g/mol, XLogP of 4.95, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]aniline is sourced from PubChem (CID 90388459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).