3-[2-[di(propan-2-yl)amino]ethyl]-5H-pyrimido[5,4-b]indol-4-one

C18H24N4O — CID 916033

IUPAC3-[2-[di(propan-2-yl)amino]ethyl]-5H-pyrimido[5,4-b]indol-4-one
SMILESCC(C)N(CCn1cnc2c([nH]c3ccccc32)c1=O)C(C)C
InChIInChI=1S/C18H24N4O/c1-12(2)22(13(3)4)10-9-21-11-19-16-14-7-5-6-8-15(14)20-17(16)18(21)23/h5-8,11-13,20H,9-10H2,1-4H3
InChIKeyOXOQUZZCUAUXPC-UHFFFAOYSA-N
MW312.42 g/mol
LogP3.00
Rot. Bonds5

About 3-[2-[di(propan-2-yl)amino]ethyl]-5H-pyrimido[5,4-b]indol-4-one

3-[2-[di(propan-2-yl)amino]ethyl]-5H-pyrimido[5,4-b]indol-4-one (PubChem CID 916033) has the molecular formula C18H24N4O and a molecular weight of 312.42 g/mol. Its IUPAC name is 3-[2-[di(propan-2-yl)amino]ethyl]-5H-pyrimido[5,4-b]indol-4-one.

Molecular Properties

Compound Name3-[2-[di(propan-2-yl)amino]ethyl]-5H-pyrimido[5,4-b]indol-4-one
PubChem CID916033
Molecular FormulaC18H24N4O
Molecular Weight312.42 g/mol
Exact Mass312.20
IUPAC Name3-[2-[di(propan-2-yl)amino]ethyl]-5H-pyrimido[5,4-b]indol-4-one
SMILESCC(C)N(CCn1cnc2c([nH]c3ccccc32)c1=O)C(C)C
InChIInChI=1S/C18H24N4O/c1-12(2)22(13(3)4)10-9-21-11-19-16-14-7-5-6-8-15(14)20-17(16)18(21)23/h5-8,11-13,20H,9-10H2,1-4H3
InChIKeyOXOQUZZCUAUXPC-UHFFFAOYSA-N
XLogP3.00
TPSA53.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.42
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[di(propan-2-yl)amino]ethyl]-5H-pyrimido[5,4-b]indol-4-one?
The IUPAC name of 3-[2-[di(propan-2-yl)amino]ethyl]-5H-pyrimido[5,4-b]indol-4-one (CID 916033) is 3-[2-[di(propan-2-yl)amino]ethyl]-5H-pyrimido[5,4-b]indol-4-one.
What is the SMILES notation for 3-[2-[di(propan-2-yl)amino]ethyl]-5H-pyrimido[5,4-b]indol-4-one?
The canonical SMILES for 3-[2-[di(propan-2-yl)amino]ethyl]-5H-pyrimido[5,4-b]indol-4-one is CC(C)N(CCn1cnc2c([nH]c3ccccc32)c1=O)C(C)C.
What is the InChIKey of 3-[2-[di(propan-2-yl)amino]ethyl]-5H-pyrimido[5,4-b]indol-4-one?
The InChIKey is OXOQUZZCUAUXPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O/c1-12(2)22(13(3)4)10-9-21-11-19-16-14-7-5-6-8-15(14)20-17(16)18(21)23/h5-8,11-13,20H,9-10H2,1-4H3.
What are the key properties of 3-[2-[di(propan-2-yl)amino]ethyl]-5H-pyrimido[5,4-b]indol-4-one?
3-[2-[di(propan-2-yl)amino]ethyl]-5H-pyrimido[5,4-b]indol-4-one has a molecular weight of 312.42 g/mol, XLogP of 3.00, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[di(propan-2-yl)amino]ethyl]-5H-pyrimido[5,4-b]indol-4-one is sourced from PubChem (CID 916033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).