2-N-(2,6-dimethylphenyl)-4-N-[2-(1H-indol-3-yl)ethyl]pyrimidine-2,4-diamine

C22H23N5 — CID 112896703

IUPAC2-N-(2,6-dimethylphenyl)-4-N-[2-(1H-indol-3-yl)ethyl]pyrimidine-2,4-diamine
SMILESCc1cccc(C)c1Nc1nccc(NCCc2c[nH]c3ccccc23)n1
InChIInChI=1S/C22H23N5/c1-15-6-5-7-16(2)21(15)27-22-24-13-11-20(26-22)23-12-10-17-14-25-19-9-4-3-8-18(17)19/h3-9,11,13-14,25H,10,12H2,1-2H3,(H2,23,24,26,27)
InChIKeyACMXVMCUFXSGGR-UHFFFAOYSA-N
MW357.46 g/mol
LogP4.97
Rot. Bonds6

About 2-N-(2,6-dimethylphenyl)-4-N-[2-(1H-indol-3-yl)ethyl]pyrimidine-2,4-diamine

2-N-(2,6-dimethylphenyl)-4-N-[2-(1H-indol-3-yl)ethyl]pyrimidine-2,4-diamine (PubChem CID 112896703) has the molecular formula C22H23N5 and a molecular weight of 357.46 g/mol. Its IUPAC name is 2-N-(2,6-dimethylphenyl)-4-N-[2-(1H-indol-3-yl)ethyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-(2,6-dimethylphenyl)-4-N-[2-(1H-indol-3-yl)ethyl]pyrimidine-2,4-diamine
PubChem CID112896703
Molecular FormulaC22H23N5
Molecular Weight357.46 g/mol
Exact Mass357.20
IUPAC Name2-N-(2,6-dimethylphenyl)-4-N-[2-(1H-indol-3-yl)ethyl]pyrimidine-2,4-diamine
SMILESCc1cccc(C)c1Nc1nccc(NCCc2c[nH]c3ccccc23)n1
InChIInChI=1S/C22H23N5/c1-15-6-5-7-16(2)21(15)27-22-24-13-11-20(26-22)23-12-10-17-14-25-19-9-4-3-8-18(17)19/h3-9,11,13-14,25H,10,12H2,1-2H3,(H2,23,24,26,27)
InChIKeyACMXVMCUFXSGGR-UHFFFAOYSA-N
XLogP4.97
TPSA65.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.46
LogP ≤ 54.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-N-[2-(1H-indol-3-yl)ethyl]-2-N-(2-methylphenyl)pyrimidine-2,4-diamine
CID 112896693
2-N-(2,5-dimethylphenyl)-4-N-[2-(1H-indol-3-yl)ethyl]pyrimidine-2,4-diamine
CID 112896700
4-N-[2-(1H-indol-3-yl)ethyl]-2-N-(5-methyl-1,2-oxazol-3-yl)pyrimidine-2,4-diamine
CID 112896767
2-N-(2-ethylphenyl)-4-N-[2-(1H-indol-3-yl)ethyl]pyrimidine-2,4-diamine
CID 112896705
2-N-butyl-4-N-[2-(1H-indol-3-yl)ethyl]pyrimidine-2,4-diamine
CID 112883035
2-N-(3-fluorophenyl)-4-N-[2-(1H-indol-3-yl)ethyl]pyrimidine-2,4-diamine
CID 112896748
4-N-[2-(1H-indol-3-yl)ethyl]-2-N-(3-methylbutyl)pyrimidine-2,4-diamine
CID 112896684
2-N-(3,4-dichlorophenyl)-4-N-[2-(1H-indol-3-yl)ethyl]pyrimidine-2,4-diamine
CID 112896754
4-N-[2-(1H-indol-3-yl)ethyl]-2-N-[2-(2-methoxyphenyl)ethyl]pyrimidine-2,4-diamine
CID 112895017
2-N-[2-(1H-indol-3-yl)ethyl]-4-N-[2-(2-methoxyphenyl)ethyl]pyrimidine-2,4-diamine
CID 112894903
4-N-[2-(1H-indol-3-yl)ethyl]-2-N-(pyridin-2-ylmethyl)pyrimidine-2,4-diamine
CID 112893305
2-N-(2,6-dimethylphenyl)-4-N-(2-phenylethyl)pyrimidine-2,4-diamine
CID 112893984

Frequently Asked Questions

What is the IUPAC name of 2-N-(2,6-dimethylphenyl)-4-N-[2-(1H-indol-3-yl)ethyl]pyrimidine-2,4-diamine?
The IUPAC name of 2-N-(2,6-dimethylphenyl)-4-N-[2-(1H-indol-3-yl)ethyl]pyrimidine-2,4-diamine (CID 112896703) is 2-N-(2,6-dimethylphenyl)-4-N-[2-(1H-indol-3-yl)ethyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-(2,6-dimethylphenyl)-4-N-[2-(1H-indol-3-yl)ethyl]pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-(2,6-dimethylphenyl)-4-N-[2-(1H-indol-3-yl)ethyl]pyrimidine-2,4-diamine is Cc1cccc(C)c1Nc1nccc(NCCc2c[nH]c3ccccc23)n1.
What is the InChIKey of 2-N-(2,6-dimethylphenyl)-4-N-[2-(1H-indol-3-yl)ethyl]pyrimidine-2,4-diamine?
The InChIKey is ACMXVMCUFXSGGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5/c1-15-6-5-7-16(2)21(15)27-22-24-13-11-20(26-22)23-12-10-17-14-25-19-9-4-3-8-18(17)19/h3-9,11,13-14,25H,10,12H2,1-2H3,(H2,23,24,26,27).
What are the key properties of 2-N-(2,6-dimethylphenyl)-4-N-[2-(1H-indol-3-yl)ethyl]pyrimidine-2,4-diamine?
2-N-(2,6-dimethylphenyl)-4-N-[2-(1H-indol-3-yl)ethyl]pyrimidine-2,4-diamine has a molecular weight of 357.46 g/mol, XLogP of 4.97, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(2,6-dimethylphenyl)-4-N-[2-(1H-indol-3-yl)ethyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 112896703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).