2-methyl-N-[(2-methylphenyl)methyl]-9-(2,4,6-trimethylphenyl)-5,6,7,8-tetrahydropyrimido[4,5-b]indol-4-amine

C28H32N4 — CID 70129926

IUPAC2-methyl-N-[(2-methylphenyl)methyl]-9-(2,4,6-trimethylphenyl)-5,6,7,8-tetrahydropyrimido[4,5-b]indol-4-amine
SMILESCc1cc(C)c(-n2c3c(c4c(NCc5ccccc5C)nc(C)nc42)CCCC3)c(C)c1
InChIInChI=1S/C28H32N4/c1-17-14-19(3)26(20(4)15-17)32-24-13-9-8-12-23(24)25-27(30-21(5)31-28(25)32)29-16-22-11-7-6-10-18(22)2/h6-7,10-11,14-15H,8-9,12-13,16H2,1-5H3,(H,29,30,31)
InChIKeyIZRGQXAIHNLJHT-UHFFFAOYSA-N
MW424.59 g/mol
LogP6.45
Rot. Bonds4

About 2-methyl-N-[(2-methylphenyl)methyl]-9-(2,4,6-trimethylphenyl)-5,6,7,8-tetrahydropyrimido[4,5-b]indol-4-amine

2-methyl-N-[(2-methylphenyl)methyl]-9-(2,4,6-trimethylphenyl)-5,6,7,8-tetrahydropyrimido[4,5-b]indol-4-amine (PubChem CID 70129926) has the molecular formula C28H32N4 and a molecular weight of 424.59 g/mol. Its IUPAC name is 2-methyl-N-[(2-methylphenyl)methyl]-9-(2,4,6-trimethylphenyl)-5,6,7,8-tetrahydropyrimido[4,5-b]indol-4-amine.

Molecular Properties

Compound Name2-methyl-N-[(2-methylphenyl)methyl]-9-(2,4,6-trimethylphenyl)-5,6,7,8-tetrahydropyrimido[4,5-b]indol-4-amine
PubChem CID70129926
Molecular FormulaC28H32N4
Molecular Weight424.59 g/mol
Exact Mass424.26
IUPAC Name2-methyl-N-[(2-methylphenyl)methyl]-9-(2,4,6-trimethylphenyl)-5,6,7,8-tetrahydropyrimido[4,5-b]indol-4-amine
SMILESCc1cc(C)c(-n2c3c(c4c(NCc5ccccc5C)nc(C)nc42)CCCC3)c(C)c1
InChIInChI=1S/C28H32N4/c1-17-14-19(3)26(20(4)15-17)32-24-13-9-8-12-23(24)25-27(30-21(5)31-28(25)32)29-16-22-11-7-6-10-18(22)2/h6-7,10-11,14-15H,8-9,12-13,16H2,1-5H3,(H,29,30,31)
InChIKeyIZRGQXAIHNLJHT-UHFFFAOYSA-N
XLogP6.45
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.59
LogP ≤ 56.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[(2-methylphenyl)methyl]-9-(2,4,6-trimethylphenyl)-5,6,7,8-tetrahydropyrimido[4,5-b]indol-4-amine?
The IUPAC name of 2-methyl-N-[(2-methylphenyl)methyl]-9-(2,4,6-trimethylphenyl)-5,6,7,8-tetrahydropyrimido[4,5-b]indol-4-amine (CID 70129926) is 2-methyl-N-[(2-methylphenyl)methyl]-9-(2,4,6-trimethylphenyl)-5,6,7,8-tetrahydropyrimido[4,5-b]indol-4-amine.
What is the SMILES notation for 2-methyl-N-[(2-methylphenyl)methyl]-9-(2,4,6-trimethylphenyl)-5,6,7,8-tetrahydropyrimido[4,5-b]indol-4-amine?
The canonical SMILES for 2-methyl-N-[(2-methylphenyl)methyl]-9-(2,4,6-trimethylphenyl)-5,6,7,8-tetrahydropyrimido[4,5-b]indol-4-amine is Cc1cc(C)c(-n2c3c(c4c(NCc5ccccc5C)nc(C)nc42)CCCC3)c(C)c1.
What is the InChIKey of 2-methyl-N-[(2-methylphenyl)methyl]-9-(2,4,6-trimethylphenyl)-5,6,7,8-tetrahydropyrimido[4,5-b]indol-4-amine?
The InChIKey is IZRGQXAIHNLJHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4/c1-17-14-19(3)26(20(4)15-17)32-24-13-9-8-12-23(24)25-27(30-21(5)31-28(25)32)29-16-22-11-7-6-10-18(22)2/h6-7,10-11,14-15H,8-9,12-13,16H2,1-5H3,(H,29,30,31).
What are the key properties of 2-methyl-N-[(2-methylphenyl)methyl]-9-(2,4,6-trimethylphenyl)-5,6,7,8-tetrahydropyrimido[4,5-b]indol-4-amine?
2-methyl-N-[(2-methylphenyl)methyl]-9-(2,4,6-trimethylphenyl)-5,6,7,8-tetrahydropyrimido[4,5-b]indol-4-amine has a molecular weight of 424.59 g/mol, XLogP of 6.45, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[(2-methylphenyl)methyl]-9-(2,4,6-trimethylphenyl)-5,6,7,8-tetrahydropyrimido[4,5-b]indol-4-amine is sourced from PubChem (CID 70129926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).