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

C18H17N5O — CID 25233119

IUPAC4-N-(3-methoxyphenyl)-4-N-methyl-9H-pyrimido[4,5-b]indole-2,4-diamine
SMILESCOc1cccc(N(C)c2nc(N)nc3[nH]c4ccccc4c23)c1
InChIInChI=1S/C18H17N5O/c1-23(11-6-5-7-12(10-11)24-2)17-15-13-8-3-4-9-14(13)20-16(15)21-18(19)22-17/h3-10H,1-2H3,(H3,19,20,21,22)
InChIKeyPASNZHQENJBTJW-UHFFFAOYSA-N
MW319.37 g/mol
LogP3.47
Rot. Bonds3

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

4-N-(3-methoxyphenyl)-4-N-methyl-9H-pyrimido[4,5-b]indole-2,4-diamine (PubChem CID 25233119) has the molecular formula C18H17N5O and a molecular weight of 319.37 g/mol. Its IUPAC name is 4-N-(3-methoxyphenyl)-4-N-methyl-9H-pyrimido[4,5-b]indole-2,4-diamine.

Molecular Properties

Compound Name4-N-(3-methoxyphenyl)-4-N-methyl-9H-pyrimido[4,5-b]indole-2,4-diamine
PubChem CID25233119
Molecular FormulaC18H17N5O
Molecular Weight319.37 g/mol
Exact Mass319.14
IUPAC Name4-N-(3-methoxyphenyl)-4-N-methyl-9H-pyrimido[4,5-b]indole-2,4-diamine
SMILESCOc1cccc(N(C)c2nc(N)nc3[nH]c4ccccc4c23)c1
InChIInChI=1S/C18H17N5O/c1-23(11-6-5-7-12(10-11)24-2)17-15-13-8-3-4-9-14(13)20-16(15)21-18(19)22-17/h3-10H,1-2H3,(H3,19,20,21,22)
InChIKeyPASNZHQENJBTJW-UHFFFAOYSA-N
XLogP3.47
TPSA80.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.37
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-N-(3-methoxyphenyl)-4-N-methyl-9H-pyrimido[4,5-b]indole-2,4-diamine?
The IUPAC name of 4-N-(3-methoxyphenyl)-4-N-methyl-9H-pyrimido[4,5-b]indole-2,4-diamine (CID 25233119) is 4-N-(3-methoxyphenyl)-4-N-methyl-9H-pyrimido[4,5-b]indole-2,4-diamine.
What is the SMILES notation for 4-N-(3-methoxyphenyl)-4-N-methyl-9H-pyrimido[4,5-b]indole-2,4-diamine?
The canonical SMILES for 4-N-(3-methoxyphenyl)-4-N-methyl-9H-pyrimido[4,5-b]indole-2,4-diamine is COc1cccc(N(C)c2nc(N)nc3[nH]c4ccccc4c23)c1.
What is the InChIKey of 4-N-(3-methoxyphenyl)-4-N-methyl-9H-pyrimido[4,5-b]indole-2,4-diamine?
The InChIKey is PASNZHQENJBTJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O/c1-23(11-6-5-7-12(10-11)24-2)17-15-13-8-3-4-9-14(13)20-16(15)21-18(19)22-17/h3-10H,1-2H3,(H3,19,20,21,22).
What are the key properties of 4-N-(3-methoxyphenyl)-4-N-methyl-9H-pyrimido[4,5-b]indole-2,4-diamine?
4-N-(3-methoxyphenyl)-4-N-methyl-9H-pyrimido[4,5-b]indole-2,4-diamine has a molecular weight of 319.37 g/mol, XLogP of 3.47, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(3-methoxyphenyl)-4-N-methyl-9H-pyrimido[4,5-b]indole-2,4-diamine is sourced from PubChem (CID 25233119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).