4-(8-chloro-5H-pyrimido[5,4-b]indol-4-yl)-2,6-dimethylmorpholine

C16H17ClN4O — CID 3782879

IUPAC4-(8-chloro-5H-pyrimido[5,4-b]indol-4-yl)-2,6-dimethylmorpholine
SMILESCC1CN(c2ncnc3c2[nH]c2ccc(Cl)cc23)CC(C)O1
InChIInChI=1S/C16H17ClN4O/c1-9-6-21(7-10(2)22-9)16-15-14(18-8-19-16)12-5-11(17)3-4-13(12)20-15/h3-5,8-10,20H,6-7H2,1-2H3
InChIKeyVEDWFODMAFVAQP-UHFFFAOYSA-N
MW316.79 g/mol
LogP3.38
Rot. Bonds1

About 4-(8-chloro-5H-pyrimido[5,4-b]indol-4-yl)-2,6-dimethylmorpholine

4-(8-chloro-5H-pyrimido[5,4-b]indol-4-yl)-2,6-dimethylmorpholine (PubChem CID 3782879) has the molecular formula C16H17ClN4O and a molecular weight of 316.79 g/mol. Its IUPAC name is 4-(8-chloro-5H-pyrimido[5,4-b]indol-4-yl)-2,6-dimethylmorpholine.

Molecular Properties

Compound Name4-(8-chloro-5H-pyrimido[5,4-b]indol-4-yl)-2,6-dimethylmorpholine
PubChem CID3782879
Molecular FormulaC16H17ClN4O
Molecular Weight316.79 g/mol
Exact Mass316.11
IUPAC Name4-(8-chloro-5H-pyrimido[5,4-b]indol-4-yl)-2,6-dimethylmorpholine
SMILESCC1CN(c2ncnc3c2[nH]c2ccc(Cl)cc23)CC(C)O1
InChIInChI=1S/C16H17ClN4O/c1-9-6-21(7-10(2)22-9)16-15-14(18-8-19-16)12-5-11(17)3-4-13(12)20-15/h3-5,8-10,20H,6-7H2,1-2H3
InChIKeyVEDWFODMAFVAQP-UHFFFAOYSA-N
XLogP3.38
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.79
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(8-chloro-5H-pyrimido[5,4-b]indol-4-yl)-2,6-dimethylmorpholine?
The IUPAC name of 4-(8-chloro-5H-pyrimido[5,4-b]indol-4-yl)-2,6-dimethylmorpholine (CID 3782879) is 4-(8-chloro-5H-pyrimido[5,4-b]indol-4-yl)-2,6-dimethylmorpholine.
What is the SMILES notation for 4-(8-chloro-5H-pyrimido[5,4-b]indol-4-yl)-2,6-dimethylmorpholine?
The canonical SMILES for 4-(8-chloro-5H-pyrimido[5,4-b]indol-4-yl)-2,6-dimethylmorpholine is CC1CN(c2ncnc3c2[nH]c2ccc(Cl)cc23)CC(C)O1.
What is the InChIKey of 4-(8-chloro-5H-pyrimido[5,4-b]indol-4-yl)-2,6-dimethylmorpholine?
The InChIKey is VEDWFODMAFVAQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN4O/c1-9-6-21(7-10(2)22-9)16-15-14(18-8-19-16)12-5-11(17)3-4-13(12)20-15/h3-5,8-10,20H,6-7H2,1-2H3.
What are the key properties of 4-(8-chloro-5H-pyrimido[5,4-b]indol-4-yl)-2,6-dimethylmorpholine?
4-(8-chloro-5H-pyrimido[5,4-b]indol-4-yl)-2,6-dimethylmorpholine has a molecular weight of 316.79 g/mol, XLogP of 3.38, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(8-chloro-5H-pyrimido[5,4-b]indol-4-yl)-2,6-dimethylmorpholine is sourced from PubChem (CID 3782879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).