2,4-dimethyl-5H-pyrimido[4,5-b]indole

C12H11N3 — CID 19067856

IUPAC2,4-dimethyl-5H-pyrimido[4,5-b]indole
SMILESCc1nc(C)c2c(n1)=NC1=CC=CCC=21
InChIInChI=1S/C12H11N3/c1-7-11-9-5-3-4-6-10(9)15-12(11)14-8(2)13-7/h3-4,6H,5H2,1-2H3
InChIKeyDSIGSUTWMZBWBT-UHFFFAOYSA-N
MW197.24 g/mol
LogP0.72
Rot. Bonds

About 2,4-dimethyl-5H-pyrimido[4,5-b]indole

2,4-dimethyl-5H-pyrimido[4,5-b]indole (PubChem CID 19067856) has the molecular formula C12H11N3 and a molecular weight of 197.24 g/mol. Its IUPAC name is 2,4-dimethyl-5H-pyrimido[4,5-b]indole.

Molecular Properties

Compound Name2,4-dimethyl-5H-pyrimido[4,5-b]indole
PubChem CID19067856
Molecular FormulaC12H11N3
Molecular Weight197.24 g/mol
Exact Mass197.10
IUPAC Name2,4-dimethyl-5H-pyrimido[4,5-b]indole
SMILESCc1nc(C)c2c(n1)=NC1=CC=CCC=21
InChIInChI=1S/C12H11N3/c1-7-11-9-5-3-4-6-10(9)15-12(11)14-8(2)13-7/h3-4,6H,5H2,1-2H3
InChIKeyDSIGSUTWMZBWBT-UHFFFAOYSA-N
XLogP0.72
TPSA38.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.24
LogP ≤ 50.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyl-5H-pyrimido[4,5-b]indole?
The IUPAC name of 2,4-dimethyl-5H-pyrimido[4,5-b]indole (CID 19067856) is 2,4-dimethyl-5H-pyrimido[4,5-b]indole.
What is the SMILES notation for 2,4-dimethyl-5H-pyrimido[4,5-b]indole?
The canonical SMILES for 2,4-dimethyl-5H-pyrimido[4,5-b]indole is Cc1nc(C)c2c(n1)=NC1=CC=CCC=21.
What is the InChIKey of 2,4-dimethyl-5H-pyrimido[4,5-b]indole?
The InChIKey is DSIGSUTWMZBWBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3/c1-7-11-9-5-3-4-6-10(9)15-12(11)14-8(2)13-7/h3-4,6H,5H2,1-2H3.
What are the key properties of 2,4-dimethyl-5H-pyrimido[4,5-b]indole?
2,4-dimethyl-5H-pyrimido[4,5-b]indole has a molecular weight of 197.24 g/mol, XLogP of 0.72, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-5H-pyrimido[4,5-b]indole is sourced from PubChem (CID 19067856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).