N-benzyl-5H-pyrimido[5,4-b]indol-4-amine

C17H14N4 — CID 814517

IUPACN-benzyl-5H-pyrimido[5,4-b]indol-4-amine
SMILESc1ccc(CNc2ncnc3c2[nH]c2ccccc23)cc1
InChIInChI=1S/C17H14N4/c1-2-6-12(7-3-1)10-18-17-16-15(19-11-20-17)13-8-4-5-9-14(13)21-16/h1-9,11,21H,10H2,(H,18,19,20)
InChIKeyNCQYFKGTEDNHPE-UHFFFAOYSA-N
MW274.33 g/mol
LogP3.72
Rot. Bonds3

About N-benzyl-5H-pyrimido[5,4-b]indol-4-amine

N-benzyl-5H-pyrimido[5,4-b]indol-4-amine (PubChem CID 814517) has the molecular formula C17H14N4 and a molecular weight of 274.33 g/mol. Its IUPAC name is N-benzyl-5H-pyrimido[5,4-b]indol-4-amine.

Molecular Properties

Compound NameN-benzyl-5H-pyrimido[5,4-b]indol-4-amine
PubChem CID814517
Molecular FormulaC17H14N4
Molecular Weight274.33 g/mol
Exact Mass274.12
IUPAC NameN-benzyl-5H-pyrimido[5,4-b]indol-4-amine
SMILESc1ccc(CNc2ncnc3c2[nH]c2ccccc23)cc1
InChIInChI=1S/C17H14N4/c1-2-6-12(7-3-1)10-18-17-16-15(19-11-20-17)13-8-4-5-9-14(13)21-16/h1-9,11,21H,10H2,(H,18,19,20)
InChIKeyNCQYFKGTEDNHPE-UHFFFAOYSA-N
XLogP3.72
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.33
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-5H-pyrimido[5,4-b]indol-4-amine?
The IUPAC name of N-benzyl-5H-pyrimido[5,4-b]indol-4-amine (CID 814517) is N-benzyl-5H-pyrimido[5,4-b]indol-4-amine.
What is the SMILES notation for N-benzyl-5H-pyrimido[5,4-b]indol-4-amine?
The canonical SMILES for N-benzyl-5H-pyrimido[5,4-b]indol-4-amine is c1ccc(CNc2ncnc3c2[nH]c2ccccc23)cc1.
What is the InChIKey of N-benzyl-5H-pyrimido[5,4-b]indol-4-amine?
The InChIKey is NCQYFKGTEDNHPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4/c1-2-6-12(7-3-1)10-18-17-16-15(19-11-20-17)13-8-4-5-9-14(13)21-16/h1-9,11,21H,10H2,(H,18,19,20).
What are the key properties of N-benzyl-5H-pyrimido[5,4-b]indol-4-amine?
N-benzyl-5H-pyrimido[5,4-b]indol-4-amine has a molecular weight of 274.33 g/mol, XLogP of 3.72, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-5H-pyrimido[5,4-b]indol-4-amine is sourced from PubChem (CID 814517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).