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

C23H25N5O — CID 112895241

IUPAC4-N-[2-(1H-indol-3-yl)ethyl]-2-N-[2-(3-methoxyphenyl)ethyl]pyrimidine-2,4-diamine
SMILESCOc1cccc(CCNc2nccc(NCCc3c[nH]c4ccccc34)n2)c1
InChIInChI=1S/C23H25N5O/c1-29-19-6-4-5-17(15-19)9-12-25-23-26-14-11-22(28-23)24-13-10-18-16-27-21-8-3-2-7-20(18)21/h2-8,11,14-16,27H,9-10,12-13H2,1H3,(H2,24,25,26,28)
InChIKeyVBMQUMGKBFYQGD-UHFFFAOYSA-N
MW387.49 g/mol
LogP4.28
Rot. Bonds9

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

4-N-[2-(1H-indol-3-yl)ethyl]-2-N-[2-(3-methoxyphenyl)ethyl]pyrimidine-2,4-diamine (PubChem CID 112895241) has the molecular formula C23H25N5O and a molecular weight of 387.49 g/mol. Its IUPAC name is 4-N-[2-(1H-indol-3-yl)ethyl]-2-N-[2-(3-methoxyphenyl)ethyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-[2-(1H-indol-3-yl)ethyl]-2-N-[2-(3-methoxyphenyl)ethyl]pyrimidine-2,4-diamine
PubChem CID112895241
Molecular FormulaC23H25N5O
Molecular Weight387.49 g/mol
Exact Mass387.21
IUPAC Name4-N-[2-(1H-indol-3-yl)ethyl]-2-N-[2-(3-methoxyphenyl)ethyl]pyrimidine-2,4-diamine
SMILESCOc1cccc(CCNc2nccc(NCCc3c[nH]c4ccccc34)n2)c1
InChIInChI=1S/C23H25N5O/c1-29-19-6-4-5-17(15-19)9-12-25-23-26-14-11-22(28-23)24-13-10-18-16-27-21-8-3-2-7-20(18)21/h2-8,11,14-16,27H,9-10,12-13H2,1H3,(H2,24,25,26,28)
InChIKeyVBMQUMGKBFYQGD-UHFFFAOYSA-N
XLogP4.28
TPSA74.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.49
LogP ≤ 54.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 4-N-[2-(1H-indol-3-yl)ethyl]-2-N-[2-(3-methoxyphenyl)ethyl]pyrimidine-2,4-diamine with MolForge

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Related Compounds

4-N-[2-(1H-indol-3-yl)ethyl]-6-N-[2-(3-methoxyphenyl)ethyl]pyrimidine-4,6-diamine
CID 112861587
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
2-N-[2-(1H-indol-3-yl)ethyl]-4-N-(3-methoxypropyl)pyrimidine-2,4-diamine
CID 112886032
2-N-butyl-4-N-[2-(1H-indol-3-yl)ethyl]pyrimidine-2,4-diamine
CID 112883035
4-N-[2-(3-methoxyphenyl)ethyl]-2-N-[2-(4-methoxyphenyl)ethyl]pyrimidine-2,4-diamine
CID 112895126
4-N-[2-(1H-indol-3-yl)ethyl]-2-N-(3-methylbutyl)pyrimidine-2,4-diamine
CID 112896684
2-N-[2-(3-methoxyphenyl)ethyl]-4-N-(3-methylbutyl)pyrimidine-2,4-diamine
CID 112895255
4-N-[2-(3-methoxyphenyl)ethyl]-2-N-(3-methylbutyl)pyrimidine-2,4-diamine
CID 112895145
2-N-[(2-fluorophenyl)methyl]-4-N-[2-(3-methoxyphenyl)ethyl]pyrimidine-2,4-diamine
CID 112891251
4-N-tert-butyl-2-N-[2-(3-methoxyphenyl)ethyl]pyrimidine-2,4-diamine
CID 112895252
3-[2-(3-methoxyphenyl)ethyl]-1H-indole
CID 22038177

Frequently Asked Questions

What is the IUPAC name of 4-N-[2-(1H-indol-3-yl)ethyl]-2-N-[2-(3-methoxyphenyl)ethyl]pyrimidine-2,4-diamine?
The IUPAC name of 4-N-[2-(1H-indol-3-yl)ethyl]-2-N-[2-(3-methoxyphenyl)ethyl]pyrimidine-2,4-diamine (CID 112895241) is 4-N-[2-(1H-indol-3-yl)ethyl]-2-N-[2-(3-methoxyphenyl)ethyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-[2-(1H-indol-3-yl)ethyl]-2-N-[2-(3-methoxyphenyl)ethyl]pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-[2-(1H-indol-3-yl)ethyl]-2-N-[2-(3-methoxyphenyl)ethyl]pyrimidine-2,4-diamine is COc1cccc(CCNc2nccc(NCCc3c[nH]c4ccccc34)n2)c1.
What is the InChIKey of 4-N-[2-(1H-indol-3-yl)ethyl]-2-N-[2-(3-methoxyphenyl)ethyl]pyrimidine-2,4-diamine?
The InChIKey is VBMQUMGKBFYQGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O/c1-29-19-6-4-5-17(15-19)9-12-25-23-26-14-11-22(28-23)24-13-10-18-16-27-21-8-3-2-7-20(18)21/h2-8,11,14-16,27H,9-10,12-13H2,1H3,(H2,24,25,26,28).
What are the key properties of 4-N-[2-(1H-indol-3-yl)ethyl]-2-N-[2-(3-methoxyphenyl)ethyl]pyrimidine-2,4-diamine?
4-N-[2-(1H-indol-3-yl)ethyl]-2-N-[2-(3-methoxyphenyl)ethyl]pyrimidine-2,4-diamine has a molecular weight of 387.49 g/mol, XLogP of 4.28, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[2-(1H-indol-3-yl)ethyl]-2-N-[2-(3-methoxyphenyl)ethyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 112895241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).