ethyl 2-[2-(1H-indol-3-yl)ethylamino]-4-methyl-6-phenylpyrimidine-5-carboxylate

C24H24N4O2 — CID 53306248

IUPACethyl 2-[2-(1H-indol-3-yl)ethylamino]-4-methyl-6-phenylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1c(C)nc(NCCc2c[nH]c3ccccc23)nc1-c1ccccc1
InChIInChI=1S/C24H24N4O2/c1-3-30-23(29)21-16(2)27-24(28-22(21)17-9-5-4-6-10-17)25-14-13-18-15-26-20-12-8-7-11-19(18)20/h4-12,15,26H,3,13-14H2,1-2H3,(H,25,27,28)
InChIKeyJXGSLNUTHLCMHI-UHFFFAOYSA-N
MW400.48 g/mol
LogP4.76
Rot. Bonds7

About ethyl 2-[2-(1H-indol-3-yl)ethylamino]-4-methyl-6-phenylpyrimidine-5-carboxylate

ethyl 2-[2-(1H-indol-3-yl)ethylamino]-4-methyl-6-phenylpyrimidine-5-carboxylate (PubChem CID 53306248) has the molecular formula C24H24N4O2 and a molecular weight of 400.48 g/mol. Its IUPAC name is ethyl 2-[2-(1H-indol-3-yl)ethylamino]-4-methyl-6-phenylpyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[2-(1H-indol-3-yl)ethylamino]-4-methyl-6-phenylpyrimidine-5-carboxylate
PubChem CID53306248
Molecular FormulaC24H24N4O2
Molecular Weight400.48 g/mol
Exact Mass400.19
IUPAC Nameethyl 2-[2-(1H-indol-3-yl)ethylamino]-4-methyl-6-phenylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1c(C)nc(NCCc2c[nH]c3ccccc23)nc1-c1ccccc1
InChIInChI=1S/C24H24N4O2/c1-3-30-23(29)21-16(2)27-24(28-22(21)17-9-5-4-6-10-17)25-14-13-18-15-26-20-12-8-7-11-19(18)20/h4-12,15,26H,3,13-14H2,1-2H3,(H,25,27,28)
InChIKeyJXGSLNUTHLCMHI-UHFFFAOYSA-N
XLogP4.76
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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(1-butylpiperidin-4-yl)methyl 1H-indole-3-carboxylate
CID 10852772
ethyl 4-[4-methyl-3-(prop-2-enoylamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
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Jak3-IN-6
CID 89629876
2-(2-aminopyrimidin-4-yl)-7-[2-(benzyloxy)ethyl]-1H,4H,5H,6H,7H-pyrrolo[3,2-c]pyridin-4-one
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2-Substituted indole-3-carboxylate, 27f
CID 44158012
Ethyl 2-(4-methylphenyl)-7-phenylpyrazolo[1,5-a]pyrimidine-6-carboxylate
CID 9551527
8-fluoro-1-(oxan-4-ylamino)-5H-pyrido[4,3-b]indole-4-carboxamide
CID 23582701
1-(1H-indol-3-yl)-2-((3-methoxyphenyl)amino)-2-(pyrimidin-5-yl)ethanone
CID 86728618
methyl 6-[[5-chloro-4-[2-(methanesulfonamido)anilino]pyrimidin-2-yl]amino]-2-methyl-1H-indole-3-carboxylate
CID 154640736
ethyl 6-[[5-chloro-4-[2-(methanesulfonamido)anilino]pyrimidin-2-yl]amino]-2-methyl-1H-indole-3-carboxylate
CID 154640741

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(1H-indol-3-yl)ethylamino]-4-methyl-6-phenylpyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-[2-(1H-indol-3-yl)ethylamino]-4-methyl-6-phenylpyrimidine-5-carboxylate (CID 53306248) is ethyl 2-[2-(1H-indol-3-yl)ethylamino]-4-methyl-6-phenylpyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-[2-(1H-indol-3-yl)ethylamino]-4-methyl-6-phenylpyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-[2-(1H-indol-3-yl)ethylamino]-4-methyl-6-phenylpyrimidine-5-carboxylate is CCOC(=O)c1c(C)nc(NCCc2c[nH]c3ccccc23)nc1-c1ccccc1.
What is the InChIKey of ethyl 2-[2-(1H-indol-3-yl)ethylamino]-4-methyl-6-phenylpyrimidine-5-carboxylate?
The InChIKey is JXGSLNUTHLCMHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O2/c1-3-30-23(29)21-16(2)27-24(28-22(21)17-9-5-4-6-10-17)25-14-13-18-15-26-20-12-8-7-11-19(18)20/h4-12,15,26H,3,13-14H2,1-2H3,(H,25,27,28).
What are the key properties of ethyl 2-[2-(1H-indol-3-yl)ethylamino]-4-methyl-6-phenylpyrimidine-5-carboxylate?
ethyl 2-[2-(1H-indol-3-yl)ethylamino]-4-methyl-6-phenylpyrimidine-5-carboxylate has a molecular weight of 400.48 g/mol, XLogP of 4.76, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(1H-indol-3-yl)ethylamino]-4-methyl-6-phenylpyrimidine-5-carboxylate is sourced from PubChem (CID 53306248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).