N-benzyl-8-methyl-5H-pyrimido[5,4-b]indol-4-amine

C18H16N4 — CID 909943

IUPACN-benzyl-8-methyl-5H-pyrimido[5,4-b]indol-4-amine
SMILESCc1ccc2[nH]c3c(NCc4ccccc4)ncnc3c2c1
InChIInChI=1S/C18H16N4/c1-12-7-8-15-14(9-12)16-17(22-15)18(21-11-20-16)19-10-13-5-3-2-4-6-13/h2-9,11,22H,10H2,1H3,(H,19,20,21)
InChIKeyNPCOYKVVVYVYFN-UHFFFAOYSA-N
MW288.35 g/mol
LogP4.03
Rot. Bonds3

About N-benzyl-8-methyl-5H-pyrimido[5,4-b]indol-4-amine

N-benzyl-8-methyl-5H-pyrimido[5,4-b]indol-4-amine (PubChem CID 909943) has the molecular formula C18H16N4 and a molecular weight of 288.35 g/mol. Its IUPAC name is N-benzyl-8-methyl-5H-pyrimido[5,4-b]indol-4-amine.

Molecular Properties

Compound NameN-benzyl-8-methyl-5H-pyrimido[5,4-b]indol-4-amine
PubChem CID909943
Molecular FormulaC18H16N4
Molecular Weight288.35 g/mol
Exact Mass288.14
IUPAC NameN-benzyl-8-methyl-5H-pyrimido[5,4-b]indol-4-amine
SMILESCc1ccc2[nH]c3c(NCc4ccccc4)ncnc3c2c1
InChIInChI=1S/C18H16N4/c1-12-7-8-15-14(9-12)16-17(22-15)18(21-11-20-16)19-10-13-5-3-2-4-6-13/h2-9,11,22H,10H2,1H3,(H,19,20,21)
InChIKeyNPCOYKVVVYVYFN-UHFFFAOYSA-N
XLogP4.03
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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Ag-24322
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CID 68853
PF-4708671
CID 51371303
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Frequently Asked Questions

What is the IUPAC name of N-benzyl-8-methyl-5H-pyrimido[5,4-b]indol-4-amine?
The IUPAC name of N-benzyl-8-methyl-5H-pyrimido[5,4-b]indol-4-amine (CID 909943) is N-benzyl-8-methyl-5H-pyrimido[5,4-b]indol-4-amine.
What is the SMILES notation for N-benzyl-8-methyl-5H-pyrimido[5,4-b]indol-4-amine?
The canonical SMILES for N-benzyl-8-methyl-5H-pyrimido[5,4-b]indol-4-amine is Cc1ccc2[nH]c3c(NCc4ccccc4)ncnc3c2c1.
What is the InChIKey of N-benzyl-8-methyl-5H-pyrimido[5,4-b]indol-4-amine?
The InChIKey is NPCOYKVVVYVYFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4/c1-12-7-8-15-14(9-12)16-17(22-15)18(21-11-20-16)19-10-13-5-3-2-4-6-13/h2-9,11,22H,10H2,1H3,(H,19,20,21).
What are the key properties of N-benzyl-8-methyl-5H-pyrimido[5,4-b]indol-4-amine?
N-benzyl-8-methyl-5H-pyrimido[5,4-b]indol-4-amine has a molecular weight of 288.35 g/mol, XLogP of 4.03, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-8-methyl-5H-pyrimido[5,4-b]indol-4-amine is sourced from PubChem (CID 909943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).