4-N-(3-methoxyphenyl)-9H-pyrimido[4,5-b]indole-2,4-diamine

C17H15N5O — CID 25233118

IUPAC4-N-(3-methoxyphenyl)-9H-pyrimido[4,5-b]indole-2,4-diamine
SMILESCOc1cccc(Nc2nc(N)nc3[nH]c4ccccc4c23)c1
InChIInChI=1S/C17H15N5O/c1-23-11-6-4-5-10(9-11)19-15-14-12-7-2-3-8-13(12)20-16(14)22-17(18)21-15/h2-9H,1H3,(H4,18,19,20,21,22)
InChIKeyRYCIEMZPELZREF-UHFFFAOYSA-N
MW305.34 g/mol
LogP3.45
Rot. Bonds3

About 4-N-(3-methoxyphenyl)-9H-pyrimido[4,5-b]indole-2,4-diamine

4-N-(3-methoxyphenyl)-9H-pyrimido[4,5-b]indole-2,4-diamine (PubChem CID 25233118) has the molecular formula C17H15N5O and a molecular weight of 305.34 g/mol. Its IUPAC name is 4-N-(3-methoxyphenyl)-9H-pyrimido[4,5-b]indole-2,4-diamine.

Molecular Properties

Compound Name4-N-(3-methoxyphenyl)-9H-pyrimido[4,5-b]indole-2,4-diamine
PubChem CID25233118
Molecular FormulaC17H15N5O
Molecular Weight305.34 g/mol
Exact Mass305.13
IUPAC Name4-N-(3-methoxyphenyl)-9H-pyrimido[4,5-b]indole-2,4-diamine
SMILESCOc1cccc(Nc2nc(N)nc3[nH]c4ccccc4c23)c1
InChIInChI=1S/C17H15N5O/c1-23-11-6-4-5-10(9-11)19-15-14-12-7-2-3-8-13(12)20-16(14)22-17(18)21-15/h2-9H,1H3,(H4,18,19,20,21,22)
InChIKeyRYCIEMZPELZREF-UHFFFAOYSA-N
XLogP3.45
TPSA88.85 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.34
LogP ≤ 53.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-N-(3-methoxyphenyl)-9H-pyrimido[4,5-b]indole-2,4-diamine?
The IUPAC name of 4-N-(3-methoxyphenyl)-9H-pyrimido[4,5-b]indole-2,4-diamine (CID 25233118) is 4-N-(3-methoxyphenyl)-9H-pyrimido[4,5-b]indole-2,4-diamine.
What is the SMILES notation for 4-N-(3-methoxyphenyl)-9H-pyrimido[4,5-b]indole-2,4-diamine?
The canonical SMILES for 4-N-(3-methoxyphenyl)-9H-pyrimido[4,5-b]indole-2,4-diamine is COc1cccc(Nc2nc(N)nc3[nH]c4ccccc4c23)c1.
What is the InChIKey of 4-N-(3-methoxyphenyl)-9H-pyrimido[4,5-b]indole-2,4-diamine?
The InChIKey is RYCIEMZPELZREF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N5O/c1-23-11-6-4-5-10(9-11)19-15-14-12-7-2-3-8-13(12)20-16(14)22-17(18)21-15/h2-9H,1H3,(H4,18,19,20,21,22).
What are the key properties of 4-N-(3-methoxyphenyl)-9H-pyrimido[4,5-b]indole-2,4-diamine?
4-N-(3-methoxyphenyl)-9H-pyrimido[4,5-b]indole-2,4-diamine has a molecular weight of 305.34 g/mol, XLogP of 3.45, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(3-methoxyphenyl)-9H-pyrimido[4,5-b]indole-2,4-diamine is sourced from PubChem (CID 25233118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).