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

C18H23N5 — CID 112883035

IUPAC2-N-butyl-4-N-[2-(1H-indol-3-yl)ethyl]pyrimidine-2,4-diamine
SMILESCCCCNc1nccc(NCCc2c[nH]c3ccccc23)n1
InChIInChI=1S/C18H23N5/c1-2-3-10-20-18-21-12-9-17(23-18)19-11-8-14-13-22-16-7-5-4-6-15(14)16/h4-7,9,12-13,22H,2-3,8,10-11H2,1H3,(H2,19,20,21,23)
InChIKeyDFVUUQVQLACMAF-UHFFFAOYSA-N
MW309.42 g/mol
LogP3.82
Rot. Bonds8

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

2-N-butyl-4-N-[2-(1H-indol-3-yl)ethyl]pyrimidine-2,4-diamine (PubChem CID 112883035) has the molecular formula C18H23N5 and a molecular weight of 309.42 g/mol. Its IUPAC name is 2-N-butyl-4-N-[2-(1H-indol-3-yl)ethyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-butyl-4-N-[2-(1H-indol-3-yl)ethyl]pyrimidine-2,4-diamine
PubChem CID112883035
Molecular FormulaC18H23N5
Molecular Weight309.42 g/mol
Exact Mass309.20
IUPAC Name2-N-butyl-4-N-[2-(1H-indol-3-yl)ethyl]pyrimidine-2,4-diamine
SMILESCCCCNc1nccc(NCCc2c[nH]c3ccccc23)n1
InChIInChI=1S/C18H23N5/c1-2-3-10-20-18-21-12-9-17(23-18)19-11-8-14-13-22-16-7-5-4-6-15(14)16/h4-7,9,12-13,22H,2-3,8,10-11H2,1H3,(H2,19,20,21,23)
InChIKeyDFVUUQVQLACMAF-UHFFFAOYSA-N
XLogP3.82
TPSA65.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.42
LogP ≤ 53.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-N-[2-(1H-indol-3-yl)ethyl]-4-N-(3-methoxypropyl)pyrimidine-2,4-diamine
CID 112886032
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-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-[2-(3-methoxyphenyl)ethyl]pyrimidine-2,4-diamine
CID 112895241
2-N-(2-ethylphenyl)-4-N-[2-(1H-indol-3-yl)ethyl]pyrimidine-2,4-diamine
CID 112896705
2-N-[2-(1H-indol-3-yl)ethyl]-4-N-(pyridin-2-ylmethyl)pyrimidine-2,4-diamine
CID 112893147
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
4-N-[2-(1H-indol-3-yl)ethyl]-2-N-(2-morpholin-4-ylethyl)pyrimidine-2,4-diamine
CID 112887471
2-N-[2-(1H-indol-3-yl)ethyl]-4-N-(2-morpholin-4-ylethyl)pyrimidine-2,4-diamine
CID 112887299

Frequently Asked Questions

What is the IUPAC name of 2-N-butyl-4-N-[2-(1H-indol-3-yl)ethyl]pyrimidine-2,4-diamine?
The IUPAC name of 2-N-butyl-4-N-[2-(1H-indol-3-yl)ethyl]pyrimidine-2,4-diamine (CID 112883035) is 2-N-butyl-4-N-[2-(1H-indol-3-yl)ethyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-butyl-4-N-[2-(1H-indol-3-yl)ethyl]pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-butyl-4-N-[2-(1H-indol-3-yl)ethyl]pyrimidine-2,4-diamine is CCCCNc1nccc(NCCc2c[nH]c3ccccc23)n1.
What is the InChIKey of 2-N-butyl-4-N-[2-(1H-indol-3-yl)ethyl]pyrimidine-2,4-diamine?
The InChIKey is DFVUUQVQLACMAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5/c1-2-3-10-20-18-21-12-9-17(23-18)19-11-8-14-13-22-16-7-5-4-6-15(14)16/h4-7,9,12-13,22H,2-3,8,10-11H2,1H3,(H2,19,20,21,23).
What are the key properties of 2-N-butyl-4-N-[2-(1H-indol-3-yl)ethyl]pyrimidine-2,4-diamine?
2-N-butyl-4-N-[2-(1H-indol-3-yl)ethyl]pyrimidine-2,4-diamine has a molecular weight of 309.42 g/mol, XLogP of 3.82, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-butyl-4-N-[2-(1H-indol-3-yl)ethyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 112883035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).