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

C22H23N5 — CID 112859437

IUPAC4-N-benzyl-6-N-[2-(1H-indol-3-yl)ethyl]-4-N-methylpyrimidine-4,6-diamine
SMILESCN(Cc1ccccc1)c1cc(NCCc2c[nH]c3ccccc23)ncn1
InChIInChI=1S/C22H23N5/c1-27(15-17-7-3-2-4-8-17)22-13-21(25-16-26-22)23-12-11-18-14-24-20-10-6-5-9-19(18)20/h2-10,13-14,16,24H,11-12,15H2,1H3,(H,23,25,26)
InChIKeyFFKOUJTUFXYAGO-UHFFFAOYSA-N
MW357.46 g/mol
LogP4.25
Rot. Bonds7

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

4-N-benzyl-6-N-[2-(1H-indol-3-yl)ethyl]-4-N-methylpyrimidine-4,6-diamine (PubChem CID 112859437) has the molecular formula C22H23N5 and a molecular weight of 357.46 g/mol. Its IUPAC name is 4-N-benzyl-6-N-[2-(1H-indol-3-yl)ethyl]-4-N-methylpyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-benzyl-6-N-[2-(1H-indol-3-yl)ethyl]-4-N-methylpyrimidine-4,6-diamine
PubChem CID112859437
Molecular FormulaC22H23N5
Molecular Weight357.46 g/mol
Exact Mass357.20
IUPAC Name4-N-benzyl-6-N-[2-(1H-indol-3-yl)ethyl]-4-N-methylpyrimidine-4,6-diamine
SMILESCN(Cc1ccccc1)c1cc(NCCc2c[nH]c3ccccc23)ncn1
InChIInChI=1S/C22H23N5/c1-27(15-17-7-3-2-4-8-17)22-13-21(25-16-26-22)23-12-11-18-14-24-20-10-6-5-9-19(18)20/h2-10,13-14,16,24H,11-12,15H2,1H3,(H,23,25,26)
InChIKeyFFKOUJTUFXYAGO-UHFFFAOYSA-N
XLogP4.25
TPSA56.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.46
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-N,6-N-bis[2-(1H-indol-3-yl)ethyl]pyrimidine-4,6-diamine
CID 112862352
N-[2-(1H-indol-3-yl)ethyl]-6-methoxypyrimidin-4-amine
CID 82453535
4-N-[2-(1H-indol-3-yl)ethyl]-6-N-pentylpyrimidine-4,6-diamine
CID 112862363
6-N-[2-(1H-indol-3-yl)ethyl]-4-N-[(4-methylphenyl)methyl]pyrimidine-4,6-diamine
CID 112859174
4-N-[2-(1H-indol-3-yl)ethyl]-6-N-[2-(3-methoxyphenyl)ethyl]pyrimidine-4,6-diamine
CID 112861587
4-N-benzyl-6-N-[2-(3-chlorophenyl)ethyl]-4-N-methylpyrimidine-4,6-diamine
CID 112859467
6-N-[2-(1H-indol-3-yl)ethyl]-4-N-[(2-methylphenyl)methyl]pyrimidine-4,6-diamine
CID 112858907
4-N-[(4-fluorophenyl)methyl]-6-N-[2-(1H-indol-3-yl)ethyl]pyrimidine-4,6-diamine
CID 112859722
N-benzyl-N-ethyl-2-[2-(1H-indol-3-yl)ethylamino]pyridine-4-carboxamide
CID 109171507
4-N-cyclopropyl-6-N-[2-(1H-indol-3-yl)ethyl]pyrimidine-4,6-diamine
CID 112854725
6-[benzyl(methyl)amino]-N-[2-(1H-indol-3-yl)ethyl]pyridine-3-carboxamide
CID 109156275
4-N-[(2-chlorophenyl)methyl]-6-N-[2-(1H-indol-3-yl)ethyl]pyrimidine-4,6-diamine
CID 112859869

Frequently Asked Questions

What is the IUPAC name of 4-N-benzyl-6-N-[2-(1H-indol-3-yl)ethyl]-4-N-methylpyrimidine-4,6-diamine?
The IUPAC name of 4-N-benzyl-6-N-[2-(1H-indol-3-yl)ethyl]-4-N-methylpyrimidine-4,6-diamine (CID 112859437) is 4-N-benzyl-6-N-[2-(1H-indol-3-yl)ethyl]-4-N-methylpyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-benzyl-6-N-[2-(1H-indol-3-yl)ethyl]-4-N-methylpyrimidine-4,6-diamine?
The canonical SMILES for 4-N-benzyl-6-N-[2-(1H-indol-3-yl)ethyl]-4-N-methylpyrimidine-4,6-diamine is CN(Cc1ccccc1)c1cc(NCCc2c[nH]c3ccccc23)ncn1.
What is the InChIKey of 4-N-benzyl-6-N-[2-(1H-indol-3-yl)ethyl]-4-N-methylpyrimidine-4,6-diamine?
The InChIKey is FFKOUJTUFXYAGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5/c1-27(15-17-7-3-2-4-8-17)22-13-21(25-16-26-22)23-12-11-18-14-24-20-10-6-5-9-19(18)20/h2-10,13-14,16,24H,11-12,15H2,1H3,(H,23,25,26).
What are the key properties of 4-N-benzyl-6-N-[2-(1H-indol-3-yl)ethyl]-4-N-methylpyrimidine-4,6-diamine?
4-N-benzyl-6-N-[2-(1H-indol-3-yl)ethyl]-4-N-methylpyrimidine-4,6-diamine has a molecular weight of 357.46 g/mol, XLogP of 4.25, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-benzyl-6-N-[2-(1H-indol-3-yl)ethyl]-4-N-methylpyrimidine-4,6-diamine is sourced from PubChem (CID 112859437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).