3-amino-2,8-dimethyl-5H-pyrimido[5,4-b]indol-4-one

C12H12N4O — CID 814514

IUPAC3-amino-2,8-dimethyl-5H-pyrimido[5,4-b]indol-4-one
SMILESCc1ccc2[nH]c3c(=O)n(N)c(C)nc3c2c1
InChIInChI=1S/C12H12N4O/c1-6-3-4-9-8(5-6)10-11(15-9)12(17)16(13)7(2)14-10/h3-5,15H,13H2,1-2H3
InChIKeyOQLOMJQTXYSSFH-UHFFFAOYSA-N
MW228.25 g/mol
LogP1.21
Rot. Bonds

About 3-amino-2,8-dimethyl-5H-pyrimido[5,4-b]indol-4-one

3-amino-2,8-dimethyl-5H-pyrimido[5,4-b]indol-4-one (PubChem CID 814514) has the molecular formula C12H12N4O and a molecular weight of 228.25 g/mol. Its IUPAC name is 3-amino-2,8-dimethyl-5H-pyrimido[5,4-b]indol-4-one.

Molecular Properties

Compound Name3-amino-2,8-dimethyl-5H-pyrimido[5,4-b]indol-4-one
PubChem CID814514
Molecular FormulaC12H12N4O
Molecular Weight228.25 g/mol
Exact Mass228.10
IUPAC Name3-amino-2,8-dimethyl-5H-pyrimido[5,4-b]indol-4-one
SMILESCc1ccc2[nH]c3c(=O)n(N)c(C)nc3c2c1
InChIInChI=1S/C12H12N4O/c1-6-3-4-9-8(5-6)10-11(15-9)12(17)16(13)7(2)14-10/h3-5,15H,13H2,1-2H3
InChIKeyOQLOMJQTXYSSFH-UHFFFAOYSA-N
XLogP1.21
TPSA76.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.25
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-amino-2,8-dimethyl-5H-pyrimido[5,4-b]indol-4-one?
The IUPAC name of 3-amino-2,8-dimethyl-5H-pyrimido[5,4-b]indol-4-one (CID 814514) is 3-amino-2,8-dimethyl-5H-pyrimido[5,4-b]indol-4-one.
What is the SMILES notation for 3-amino-2,8-dimethyl-5H-pyrimido[5,4-b]indol-4-one?
The canonical SMILES for 3-amino-2,8-dimethyl-5H-pyrimido[5,4-b]indol-4-one is Cc1ccc2[nH]c3c(=O)n(N)c(C)nc3c2c1.
What is the InChIKey of 3-amino-2,8-dimethyl-5H-pyrimido[5,4-b]indol-4-one?
The InChIKey is OQLOMJQTXYSSFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O/c1-6-3-4-9-8(5-6)10-11(15-9)12(17)16(13)7(2)14-10/h3-5,15H,13H2,1-2H3.
What are the key properties of 3-amino-2,8-dimethyl-5H-pyrimido[5,4-b]indol-4-one?
3-amino-2,8-dimethyl-5H-pyrimido[5,4-b]indol-4-one has a molecular weight of 228.25 g/mol, XLogP of 1.21, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2,8-dimethyl-5H-pyrimido[5,4-b]indol-4-one is sourced from PubChem (CID 814514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).