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

C18H17N5 — CID 71524816

IUPAC4-N-methyl-4-N-(4-methylphenyl)-9H-pyrimido[4,5-b]indole-2,4-diamine
SMILESCc1ccc(N(C)c2nc(N)nc3[nH]c4ccccc4c23)cc1
InChIInChI=1S/C18H17N5/c1-11-7-9-12(10-8-11)23(2)17-15-13-5-3-4-6-14(13)20-16(15)21-18(19)22-17/h3-10H,1-2H3,(H3,19,20,21,22)
InChIKeyVZFXGHXZPGGGJM-UHFFFAOYSA-N
MW303.37 g/mol
LogP3.77
Rot. Bonds2

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

4-N-methyl-4-N-(4-methylphenyl)-9H-pyrimido[4,5-b]indole-2,4-diamine (PubChem CID 71524816) has the molecular formula C18H17N5 and a molecular weight of 303.37 g/mol. Its IUPAC name is 4-N-methyl-4-N-(4-methylphenyl)-9H-pyrimido[4,5-b]indole-2,4-diamine.

Molecular Properties

Compound Name4-N-methyl-4-N-(4-methylphenyl)-9H-pyrimido[4,5-b]indole-2,4-diamine
PubChem CID71524816
Molecular FormulaC18H17N5
Molecular Weight303.37 g/mol
Exact Mass303.15
IUPAC Name4-N-methyl-4-N-(4-methylphenyl)-9H-pyrimido[4,5-b]indole-2,4-diamine
SMILESCc1ccc(N(C)c2nc(N)nc3[nH]c4ccccc4c23)cc1
InChIInChI=1S/C18H17N5/c1-11-7-9-12(10-8-11)23(2)17-15-13-5-3-4-6-14(13)20-16(15)21-18(19)22-17/h3-10H,1-2H3,(H3,19,20,21,22)
InChIKeyVZFXGHXZPGGGJM-UHFFFAOYSA-N
XLogP3.77
TPSA70.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.37
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-N-methyl-4-N-(4-methylphenyl)-9H-pyrimido[4,5-b]indole-2,4-diamine?
The IUPAC name of 4-N-methyl-4-N-(4-methylphenyl)-9H-pyrimido[4,5-b]indole-2,4-diamine (CID 71524816) is 4-N-methyl-4-N-(4-methylphenyl)-9H-pyrimido[4,5-b]indole-2,4-diamine.
What is the SMILES notation for 4-N-methyl-4-N-(4-methylphenyl)-9H-pyrimido[4,5-b]indole-2,4-diamine?
The canonical SMILES for 4-N-methyl-4-N-(4-methylphenyl)-9H-pyrimido[4,5-b]indole-2,4-diamine is Cc1ccc(N(C)c2nc(N)nc3[nH]c4ccccc4c23)cc1.
What is the InChIKey of 4-N-methyl-4-N-(4-methylphenyl)-9H-pyrimido[4,5-b]indole-2,4-diamine?
The InChIKey is VZFXGHXZPGGGJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5/c1-11-7-9-12(10-8-11)23(2)17-15-13-5-3-4-6-14(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-methyl-4-N-(4-methylphenyl)-9H-pyrimido[4,5-b]indole-2,4-diamine?
4-N-methyl-4-N-(4-methylphenyl)-9H-pyrimido[4,5-b]indole-2,4-diamine has a molecular weight of 303.37 g/mol, XLogP of 3.77, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-methyl-4-N-(4-methylphenyl)-9H-pyrimido[4,5-b]indole-2,4-diamine is sourced from PubChem (CID 71524816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).