N-(3-bromophenyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-4-amine

C16H15BrN4 — CID 10569366

IUPACN-(3-bromophenyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-4-amine
SMILESBrc1cccc(Nc2ncnc3[nH]c4c(c23)CCCC4)c1
InChIInChI=1S/C16H15BrN4/c17-10-4-3-5-11(8-10)20-15-14-12-6-1-2-7-13(12)21-16(14)19-9-18-15/h3-5,8-9H,1-2,6-7H2,(H2,18,19,20,21)
InChIKeyIVQMCCDVGIYFDZ-UHFFFAOYSA-N
MW343.23 g/mol
LogP4.34
Rot. Bonds2

About N-(3-bromophenyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-4-amine

N-(3-bromophenyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-4-amine (PubChem CID 10569366) has the molecular formula C16H15BrN4 and a molecular weight of 343.23 g/mol. Its IUPAC name is N-(3-bromophenyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-4-amine.

Molecular Properties

Compound NameN-(3-bromophenyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-4-amine
PubChem CID10569366
Molecular FormulaC16H15BrN4
Molecular Weight343.23 g/mol
Exact Mass342.05
IUPAC NameN-(3-bromophenyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-4-amine
SMILESBrc1cccc(Nc2ncnc3[nH]c4c(c23)CCCC4)c1
InChIInChI=1S/C16H15BrN4/c17-10-4-3-5-11(8-10)20-15-14-12-6-1-2-7-13(12)21-16(14)19-9-18-15/h3-5,8-9H,1-2,6-7H2,(H2,18,19,20,21)
InChIKeyIVQMCCDVGIYFDZ-UHFFFAOYSA-N
XLogP4.34
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.23
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(3-bromophenyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-4-amine?
The IUPAC name of N-(3-bromophenyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-4-amine (CID 10569366) is N-(3-bromophenyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-4-amine.
What is the SMILES notation for N-(3-bromophenyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-4-amine?
The canonical SMILES for N-(3-bromophenyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-4-amine is Brc1cccc(Nc2ncnc3[nH]c4c(c23)CCCC4)c1.
What is the InChIKey of N-(3-bromophenyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-4-amine?
The InChIKey is IVQMCCDVGIYFDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrN4/c17-10-4-3-5-11(8-10)20-15-14-12-6-1-2-7-13(12)21-16(14)19-9-18-15/h3-5,8-9H,1-2,6-7H2,(H2,18,19,20,21).
What are the key properties of N-(3-bromophenyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-4-amine?
N-(3-bromophenyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-4-amine has a molecular weight of 343.23 g/mol, XLogP of 4.34, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromophenyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-4-amine is sourced from PubChem (CID 10569366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).