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

C16H13ClN4O2 — CID 118340553

IUPAC4-(4-chloro-6-methoxy-9H-pyrimido[4,5-b]indol-7-yl)-3,5-dimethyl-1,2-oxazole
SMILESCOc1cc2c(cc1-c1c(C)noc1C)[nH]c1ncnc(Cl)c12
InChIInChI=1S/C16H13ClN4O2/c1-7-13(8(2)23-21-7)10-4-11-9(5-12(10)22-3)14-15(17)18-6-19-16(14)20-11/h4-6H,1-3H3,(H,18,19,20)
InChIKeyCODMIPQTVMYKBE-UHFFFAOYSA-N
MW328.76 g/mol
LogP4.04
Rot. Bonds2

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

4-(4-chloro-6-methoxy-9H-pyrimido[4,5-b]indol-7-yl)-3,5-dimethyl-1,2-oxazole (PubChem CID 118340553) has the molecular formula C16H13ClN4O2 and a molecular weight of 328.76 g/mol. Its IUPAC name is 4-(4-chloro-6-methoxy-9H-pyrimido[4,5-b]indol-7-yl)-3,5-dimethyl-1,2-oxazole.

Molecular Properties

Compound Name4-(4-chloro-6-methoxy-9H-pyrimido[4,5-b]indol-7-yl)-3,5-dimethyl-1,2-oxazole
PubChem CID118340553
Molecular FormulaC16H13ClN4O2
Molecular Weight328.76 g/mol
Exact Mass328.07
IUPAC Name4-(4-chloro-6-methoxy-9H-pyrimido[4,5-b]indol-7-yl)-3,5-dimethyl-1,2-oxazole
SMILESCOc1cc2c(cc1-c1c(C)noc1C)[nH]c1ncnc(Cl)c12
InChIInChI=1S/C16H13ClN4O2/c1-7-13(8(2)23-21-7)10-4-11-9(5-12(10)22-3)14-15(17)18-6-19-16(14)20-11/h4-6H,1-3H3,(H,18,19,20)
InChIKeyCODMIPQTVMYKBE-UHFFFAOYSA-N
XLogP4.04
TPSA76.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.76
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[6-methoxy-4-(2-methyl-1H-indol-3-yl)-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole
CID 90395619
4-(6-methoxy-4-naphthalen-1-yl-9H-pyrimido[4,5-b]indol-7-yl)-3,5-dimethyl-1,2-oxazole
CID 129212418
4-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-9H-pyrimido[4,5-b]indol-4-yl]piperazine-1-carbaldehyde
CID 90395621
4-[4-(benzimidazol-1-yl)-6-methoxy-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole
CID 90395649
7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-4-oxo-3,9-dihydropyrimido[4,5-b]indole-2-carboxylic acid
CID 136640897
cumene;7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-amine
CID 144912740
N-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]-3,4-dimethyl-1,2-oxazol-5-amine
CID 118340713
N-(3-chloro-5-fluorophenyl)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-amine
CID 118340881
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
2-[4-chloro-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-9H-pyrimido[4,5-b]indol-2-yl]propan-2-ol;2-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-4-quinolin-4-yl-9H-pyrimido[4,5-b]indol-2-yl]propan-2-ol
CID 161253514
4-[4-(3-chlorophenyl)sulfonyl-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole
CID 118340819
7-(3,5-dimethyl-1,2-oxazol-4-yl)-N-(1,3-dimethylpyrazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-amine
CID 118340883

Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-6-methoxy-9H-pyrimido[4,5-b]indol-7-yl)-3,5-dimethyl-1,2-oxazole?
The IUPAC name of 4-(4-chloro-6-methoxy-9H-pyrimido[4,5-b]indol-7-yl)-3,5-dimethyl-1,2-oxazole (CID 118340553) is 4-(4-chloro-6-methoxy-9H-pyrimido[4,5-b]indol-7-yl)-3,5-dimethyl-1,2-oxazole.
What is the SMILES notation for 4-(4-chloro-6-methoxy-9H-pyrimido[4,5-b]indol-7-yl)-3,5-dimethyl-1,2-oxazole?
The canonical SMILES for 4-(4-chloro-6-methoxy-9H-pyrimido[4,5-b]indol-7-yl)-3,5-dimethyl-1,2-oxazole is COc1cc2c(cc1-c1c(C)noc1C)[nH]c1ncnc(Cl)c12.
What is the InChIKey of 4-(4-chloro-6-methoxy-9H-pyrimido[4,5-b]indol-7-yl)-3,5-dimethyl-1,2-oxazole?
The InChIKey is CODMIPQTVMYKBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN4O2/c1-7-13(8(2)23-21-7)10-4-11-9(5-12(10)22-3)14-15(17)18-6-19-16(14)20-11/h4-6H,1-3H3,(H,18,19,20).
What are the key properties of 4-(4-chloro-6-methoxy-9H-pyrimido[4,5-b]indol-7-yl)-3,5-dimethyl-1,2-oxazole?
4-(4-chloro-6-methoxy-9H-pyrimido[4,5-b]indol-7-yl)-3,5-dimethyl-1,2-oxazole has a molecular weight of 328.76 g/mol, XLogP of 4.04, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-6-methoxy-9H-pyrimido[4,5-b]indol-7-yl)-3,5-dimethyl-1,2-oxazole is sourced from PubChem (CID 118340553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).