N-phenyl-9H-pyrimido[4,5-b]indol-4-amine

C16H12N4 — CID 5328391

IUPACN-phenyl-9H-pyrimido[4,5-b]indol-4-amine
SMILESc1ccc(Nc2ncnc3[nH]c4ccccc4c23)cc1
InChIInChI=1S/C16H12N4/c1-2-6-11(7-3-1)19-15-14-12-8-4-5-9-13(12)20-16(14)18-10-17-15/h1-10H,(H2,17,18,19,20)
InChIKeyRNCCWYOKKBCIPY-UHFFFAOYSA-N
MW260.30 g/mol
LogP3.85
Rot. Bonds2

About N-phenyl-9H-pyrimido[4,5-b]indol-4-amine

N-phenyl-9H-pyrimido[4,5-b]indol-4-amine (PubChem CID 5328391) has the molecular formula C16H12N4 and a molecular weight of 260.30 g/mol. Its IUPAC name is N-phenyl-9H-pyrimido[4,5-b]indol-4-amine.

Molecular Properties

Compound NameN-phenyl-9H-pyrimido[4,5-b]indol-4-amine
PubChem CID5328391
Molecular FormulaC16H12N4
Molecular Weight260.30 g/mol
Exact Mass260.11
IUPAC NameN-phenyl-9H-pyrimido[4,5-b]indol-4-amine
SMILESc1ccc(Nc2ncnc3[nH]c4ccccc4c23)cc1
InChIInChI=1S/C16H12N4/c1-2-6-11(7-3-1)19-15-14-12-8-4-5-9-13(12)20-16(14)18-10-17-15/h1-10H,(H2,17,18,19,20)
InChIKeyRNCCWYOKKBCIPY-UHFFFAOYSA-N
XLogP3.85
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.30
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-phenyl-9H-pyrimido[4,5-b]indol-4-amine?
The IUPAC name of N-phenyl-9H-pyrimido[4,5-b]indol-4-amine (CID 5328391) is N-phenyl-9H-pyrimido[4,5-b]indol-4-amine.
What is the SMILES notation for N-phenyl-9H-pyrimido[4,5-b]indol-4-amine?
The canonical SMILES for N-phenyl-9H-pyrimido[4,5-b]indol-4-amine is c1ccc(Nc2ncnc3[nH]c4ccccc4c23)cc1.
What is the InChIKey of N-phenyl-9H-pyrimido[4,5-b]indol-4-amine?
The InChIKey is RNCCWYOKKBCIPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N4/c1-2-6-11(7-3-1)19-15-14-12-8-4-5-9-13(12)20-16(14)18-10-17-15/h1-10H,(H2,17,18,19,20).
What are the key properties of N-phenyl-9H-pyrimido[4,5-b]indol-4-amine?
N-phenyl-9H-pyrimido[4,5-b]indol-4-amine has a molecular weight of 260.30 g/mol, XLogP of 3.85, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-phenyl-9H-pyrimido[4,5-b]indol-4-amine is sourced from PubChem (CID 5328391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).