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

C27H29N5O2 — CID 90395812

IUPAC3-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]-N,N-diethylaniline
SMILESCCN(CC)c1cccc(-c2nc(C)nc3[nH]c4cc(-c5c(C)noc5C)c(OC)cc4c23)c1
InChIInChI=1S/C27H29N5O2/c1-7-32(8-2)19-11-9-10-18(12-19)26-25-20-14-23(33-6)21(24-15(3)31-34-16(24)4)13-22(20)30-27(25)29-17(5)28-26/h9-14H,7-8H2,1-6H3,(H,28,29,30)
InChIKeyUXORWYJZGMDBDR-UHFFFAOYSA-N
MW455.56 g/mol
LogP6.21
Rot. Bonds6

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

3-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]-N,N-diethylaniline (PubChem CID 90395812) has the molecular formula C27H29N5O2 and a molecular weight of 455.56 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]-N,N-diethylaniline.

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]-N,N-diethylaniline
PubChem CID90395812
Molecular FormulaC27H29N5O2
Molecular Weight455.56 g/mol
Exact Mass455.23
IUPAC Name3-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]-N,N-diethylaniline
SMILESCCN(CC)c1cccc(-c2nc(C)nc3[nH]c4cc(-c5c(C)noc5C)c(OC)cc4c23)c1
InChIInChI=1S/C27H29N5O2/c1-7-32(8-2)19-11-9-10-18(12-19)26-25-20-14-23(33-6)21(24-15(3)31-34-16(24)4)13-22(20)30-27(25)29-17(5)28-26/h9-14H,7-8H2,1-6H3,(H,28,29,30)
InChIKeyUXORWYJZGMDBDR-UHFFFAOYSA-N
XLogP6.21
TPSA80.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.56
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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]-N,N-diethylaniline?
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]-N,N-diethylaniline (CID 90395812) is 3-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]-N,N-diethylaniline.
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]-N,N-diethylaniline?
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]-N,N-diethylaniline is CCN(CC)c1cccc(-c2nc(C)nc3[nH]c4cc(-c5c(C)noc5C)c(OC)cc4c23)c1.
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]-N,N-diethylaniline?
The InChIKey is UXORWYJZGMDBDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O2/c1-7-32(8-2)19-11-9-10-18(12-19)26-25-20-14-23(33-6)21(24-15(3)31-34-16(24)4)13-22(20)30-27(25)29-17(5)28-26/h9-14H,7-8H2,1-6H3,(H,28,29,30).
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]-N,N-diethylaniline?
3-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]-N,N-diethylaniline has a molecular weight of 455.56 g/mol, XLogP of 6.21, 6 rotatable bonds, 1 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]-N,N-diethylaniline is sourced from PubChem (CID 90395812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).