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

C18H23N5O — CID 112886032

IUPAC2-N-[2-(1H-indol-3-yl)ethyl]-4-N-(3-methoxypropyl)pyrimidine-2,4-diamine
SMILESCOCCCNc1ccnc(NCCc2c[nH]c3ccccc23)n1
InChIInChI=1S/C18H23N5O/c1-24-12-4-9-19-17-8-11-21-18(23-17)20-10-7-14-13-22-16-6-3-2-5-15(14)16/h2-3,5-6,8,11,13,22H,4,7,9-10,12H2,1H3,(H2,19,20,21,23)
InChIKeyQWYIXUMOHFAGMM-UHFFFAOYSA-N
MW325.42 g/mol
LogP3.06
Rot. Bonds9

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

2-N-[2-(1H-indol-3-yl)ethyl]-4-N-(3-methoxypropyl)pyrimidine-2,4-diamine (PubChem CID 112886032) has the molecular formula C18H23N5O and a molecular weight of 325.42 g/mol. Its IUPAC name is 2-N-[2-(1H-indol-3-yl)ethyl]-4-N-(3-methoxypropyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-[2-(1H-indol-3-yl)ethyl]-4-N-(3-methoxypropyl)pyrimidine-2,4-diamine
PubChem CID112886032
Molecular FormulaC18H23N5O
Molecular Weight325.42 g/mol
Exact Mass325.19
IUPAC Name2-N-[2-(1H-indol-3-yl)ethyl]-4-N-(3-methoxypropyl)pyrimidine-2,4-diamine
SMILESCOCCCNc1ccnc(NCCc2c[nH]c3ccccc23)n1
InChIInChI=1S/C18H23N5O/c1-24-12-4-9-19-17-8-11-21-18(23-17)20-10-7-14-13-22-16-6-3-2-5-15(14)16/h2-3,5-6,8,11,13,22H,4,7,9-10,12H2,1H3,(H2,19,20,21,23)
InChIKeyQWYIXUMOHFAGMM-UHFFFAOYSA-N
XLogP3.06
TPSA74.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.42
LogP ≤ 53.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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-[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-[2-(3-methoxyphenyl)ethyl]pyrimidine-2,4-diamine
CID 112895241
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-(pyridin-2-ylmethyl)pyrimidine-2,4-diamine
CID 112893305
2-N-[2-(1H-indol-3-yl)ethyl]-4-N-(pyridin-2-ylmethyl)pyrimidine-2,4-diamine
CID 112893147
4-N-[2-(1H-indol-3-yl)ethyl]-2-N-(2-methylphenyl)pyrimidine-2,4-diamine
CID 112896693
2-N-(2,6-dimethylphenyl)-4-N-[2-(1H-indol-3-yl)ethyl]pyrimidine-2,4-diamine
CID 112896703
2-N-(2-ethylphenyl)-4-N-[2-(1H-indol-3-yl)ethyl]pyrimidine-2,4-diamine
CID 112896705
4-N-[2-(1H-indol-3-yl)ethyl]-2-N-(2-methoxyethyl)-6-phenylpyrimidine-2,4-diamine
CID 112935022
4-N-[2-(1H-indol-3-yl)ethyl]-2-N-(2-morpholin-4-ylethyl)pyrimidine-2,4-diamine
CID 112887471

Frequently Asked Questions

What is the IUPAC name of 2-N-[2-(1H-indol-3-yl)ethyl]-4-N-(3-methoxypropyl)pyrimidine-2,4-diamine?
The IUPAC name of 2-N-[2-(1H-indol-3-yl)ethyl]-4-N-(3-methoxypropyl)pyrimidine-2,4-diamine (CID 112886032) is 2-N-[2-(1H-indol-3-yl)ethyl]-4-N-(3-methoxypropyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-[2-(1H-indol-3-yl)ethyl]-4-N-(3-methoxypropyl)pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-[2-(1H-indol-3-yl)ethyl]-4-N-(3-methoxypropyl)pyrimidine-2,4-diamine is COCCCNc1ccnc(NCCc2c[nH]c3ccccc23)n1.
What is the InChIKey of 2-N-[2-(1H-indol-3-yl)ethyl]-4-N-(3-methoxypropyl)pyrimidine-2,4-diamine?
The InChIKey is QWYIXUMOHFAGMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O/c1-24-12-4-9-19-17-8-11-21-18(23-17)20-10-7-14-13-22-16-6-3-2-5-15(14)16/h2-3,5-6,8,11,13,22H,4,7,9-10,12H2,1H3,(H2,19,20,21,23).
What are the key properties of 2-N-[2-(1H-indol-3-yl)ethyl]-4-N-(3-methoxypropyl)pyrimidine-2,4-diamine?
2-N-[2-(1H-indol-3-yl)ethyl]-4-N-(3-methoxypropyl)pyrimidine-2,4-diamine has a molecular weight of 325.42 g/mol, XLogP of 3.06, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[2-(1H-indol-3-yl)ethyl]-4-N-(3-methoxypropyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 112886032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).