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

C20H17Cl2N5 — CID 112896754

IUPAC2-N-(3,4-dichlorophenyl)-4-N-[2-(1H-indol-3-yl)ethyl]pyrimidine-2,4-diamine
SMILESClc1ccc(Nc2nccc(NCCc3c[nH]c4ccccc34)n2)cc1Cl
InChIInChI=1S/C20H17Cl2N5/c21-16-6-5-14(11-17(16)22)26-20-24-10-8-19(27-20)23-9-7-13-12-25-18-4-2-1-3-15(13)18/h1-6,8,10-12,25H,7,9H2,(H2,23,24,26,27)
InChIKeyFXOVRHDVTSUXGA-UHFFFAOYSA-N
MW398.30 g/mol
LogP5.66
Rot. Bonds6

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

2-N-(3,4-dichlorophenyl)-4-N-[2-(1H-indol-3-yl)ethyl]pyrimidine-2,4-diamine (PubChem CID 112896754) has the molecular formula C20H17Cl2N5 and a molecular weight of 398.30 g/mol. Its IUPAC name is 2-N-(3,4-dichlorophenyl)-4-N-[2-(1H-indol-3-yl)ethyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-(3,4-dichlorophenyl)-4-N-[2-(1H-indol-3-yl)ethyl]pyrimidine-2,4-diamine
PubChem CID112896754
Molecular FormulaC20H17Cl2N5
Molecular Weight398.30 g/mol
Exact Mass397.09
IUPAC Name2-N-(3,4-dichlorophenyl)-4-N-[2-(1H-indol-3-yl)ethyl]pyrimidine-2,4-diamine
SMILESClc1ccc(Nc2nccc(NCCc3c[nH]c4ccccc34)n2)cc1Cl
InChIInChI=1S/C20H17Cl2N5/c21-16-6-5-14(11-17(16)22)26-20-24-10-8-19(27-20)23-9-7-13-12-25-18-4-2-1-3-15(13)18/h1-6,8,10-12,25H,7,9H2,(H2,23,24,26,27)
InChIKeyFXOVRHDVTSUXGA-UHFFFAOYSA-N
XLogP5.66
TPSA65.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.30
LogP ≤ 55.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-N-(3-fluorophenyl)-4-N-[2-(1H-indol-3-yl)ethyl]pyrimidine-2,4-diamine
CID 112896748
2-N-(2,6-dimethylphenyl)-4-N-[2-(1H-indol-3-yl)ethyl]pyrimidine-2,4-diamine
CID 112896703
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
4-N-[2-(1H-indol-3-yl)ethyl]-2-N-(pyridin-2-ylmethyl)pyrimidine-2,4-diamine
CID 112893305
4-N-[2-(1H-indol-3-yl)ethyl]-2-N-(3-methylbutyl)pyrimidine-2,4-diamine
CID 112896684
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-[[2-[2-(1H-indol-3-yl)ethylamino]pyrimidin-4-yl]amino]benzonitrile
CID 112896849

Frequently Asked Questions

What is the IUPAC name of 2-N-(3,4-dichlorophenyl)-4-N-[2-(1H-indol-3-yl)ethyl]pyrimidine-2,4-diamine?
The IUPAC name of 2-N-(3,4-dichlorophenyl)-4-N-[2-(1H-indol-3-yl)ethyl]pyrimidine-2,4-diamine (CID 112896754) is 2-N-(3,4-dichlorophenyl)-4-N-[2-(1H-indol-3-yl)ethyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-(3,4-dichlorophenyl)-4-N-[2-(1H-indol-3-yl)ethyl]pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-(3,4-dichlorophenyl)-4-N-[2-(1H-indol-3-yl)ethyl]pyrimidine-2,4-diamine is Clc1ccc(Nc2nccc(NCCc3c[nH]c4ccccc34)n2)cc1Cl.
What is the InChIKey of 2-N-(3,4-dichlorophenyl)-4-N-[2-(1H-indol-3-yl)ethyl]pyrimidine-2,4-diamine?
The InChIKey is FXOVRHDVTSUXGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17Cl2N5/c21-16-6-5-14(11-17(16)22)26-20-24-10-8-19(27-20)23-9-7-13-12-25-18-4-2-1-3-15(13)18/h1-6,8,10-12,25H,7,9H2,(H2,23,24,26,27).
What are the key properties of 2-N-(3,4-dichlorophenyl)-4-N-[2-(1H-indol-3-yl)ethyl]pyrimidine-2,4-diamine?
2-N-(3,4-dichlorophenyl)-4-N-[2-(1H-indol-3-yl)ethyl]pyrimidine-2,4-diamine has a molecular weight of 398.30 g/mol, XLogP of 5.66, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(3,4-dichlorophenyl)-4-N-[2-(1H-indol-3-yl)ethyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 112896754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).