N-[2-(4-chlorophenyl)ethyl]-9-(2,4-dimethylphenyl)-2-methyl-5,6,7,8-tetrahydropyrimido[4,5-b]indol-4-amine

C27H29ClN4 — CID 70128637

IUPACN-[2-(4-chlorophenyl)ethyl]-9-(2,4-dimethylphenyl)-2-methyl-5,6,7,8-tetrahydropyrimido[4,5-b]indol-4-amine
SMILESCc1ccc(-n2c3c(c4c(NCCc5ccc(Cl)cc5)nc(C)nc42)CCCC3)c(C)c1
InChIInChI=1S/C27H29ClN4/c1-17-8-13-23(18(2)16-17)32-24-7-5-4-6-22(24)25-26(30-19(3)31-27(25)32)29-15-14-20-9-11-21(28)12-10-20/h8-13,16H,4-7,14-15H2,1-3H3,(H,29,30,31)
InChIKeyBUYQEEHUWOHZNW-UHFFFAOYSA-N
MW445.01 g/mol
LogP6.53
Rot. Bonds5

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

N-[2-(4-chlorophenyl)ethyl]-9-(2,4-dimethylphenyl)-2-methyl-5,6,7,8-tetrahydropyrimido[4,5-b]indol-4-amine (PubChem CID 70128637) has the molecular formula C27H29ClN4 and a molecular weight of 445.01 g/mol. Its IUPAC name is N-[2-(4-chlorophenyl)ethyl]-9-(2,4-dimethylphenyl)-2-methyl-5,6,7,8-tetrahydropyrimido[4,5-b]indol-4-amine.

Molecular Properties

Compound NameN-[2-(4-chlorophenyl)ethyl]-9-(2,4-dimethylphenyl)-2-methyl-5,6,7,8-tetrahydropyrimido[4,5-b]indol-4-amine
PubChem CID70128637
Molecular FormulaC27H29ClN4
Molecular Weight445.01 g/mol
Exact Mass444.21
IUPAC NameN-[2-(4-chlorophenyl)ethyl]-9-(2,4-dimethylphenyl)-2-methyl-5,6,7,8-tetrahydropyrimido[4,5-b]indol-4-amine
SMILESCc1ccc(-n2c3c(c4c(NCCc5ccc(Cl)cc5)nc(C)nc42)CCCC3)c(C)c1
InChIInChI=1S/C27H29ClN4/c1-17-8-13-23(18(2)16-17)32-24-7-5-4-6-22(24)25-26(30-19(3)31-27(25)32)29-15-14-20-9-11-21(28)12-10-20/h8-13,16H,4-7,14-15H2,1-3H3,(H,29,30,31)
InChIKeyBUYQEEHUWOHZNW-UHFFFAOYSA-N
XLogP6.53
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.01
LogP ≤ 56.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chlorophenyl)ethyl]-9-(2,4-dimethylphenyl)-2-methyl-5,6,7,8-tetrahydropyrimido[4,5-b]indol-4-amine?
The IUPAC name of N-[2-(4-chlorophenyl)ethyl]-9-(2,4-dimethylphenyl)-2-methyl-5,6,7,8-tetrahydropyrimido[4,5-b]indol-4-amine (CID 70128637) is N-[2-(4-chlorophenyl)ethyl]-9-(2,4-dimethylphenyl)-2-methyl-5,6,7,8-tetrahydropyrimido[4,5-b]indol-4-amine.
What is the SMILES notation for N-[2-(4-chlorophenyl)ethyl]-9-(2,4-dimethylphenyl)-2-methyl-5,6,7,8-tetrahydropyrimido[4,5-b]indol-4-amine?
The canonical SMILES for N-[2-(4-chlorophenyl)ethyl]-9-(2,4-dimethylphenyl)-2-methyl-5,6,7,8-tetrahydropyrimido[4,5-b]indol-4-amine is Cc1ccc(-n2c3c(c4c(NCCc5ccc(Cl)cc5)nc(C)nc42)CCCC3)c(C)c1.
What is the InChIKey of N-[2-(4-chlorophenyl)ethyl]-9-(2,4-dimethylphenyl)-2-methyl-5,6,7,8-tetrahydropyrimido[4,5-b]indol-4-amine?
The InChIKey is BUYQEEHUWOHZNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClN4/c1-17-8-13-23(18(2)16-17)32-24-7-5-4-6-22(24)25-26(30-19(3)31-27(25)32)29-15-14-20-9-11-21(28)12-10-20/h8-13,16H,4-7,14-15H2,1-3H3,(H,29,30,31).
What are the key properties of N-[2-(4-chlorophenyl)ethyl]-9-(2,4-dimethylphenyl)-2-methyl-5,6,7,8-tetrahydropyrimido[4,5-b]indol-4-amine?
N-[2-(4-chlorophenyl)ethyl]-9-(2,4-dimethylphenyl)-2-methyl-5,6,7,8-tetrahydropyrimido[4,5-b]indol-4-amine has a molecular weight of 445.01 g/mol, XLogP of 6.53, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chlorophenyl)ethyl]-9-(2,4-dimethylphenyl)-2-methyl-5,6,7,8-tetrahydropyrimido[4,5-b]indol-4-amine is sourced from PubChem (CID 70128637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).