ethyl 4-[methyl-(6-methyl-2-phenyl-5-prop-2-enylpyrimidin-4-yl)amino]benzoate

C24H25N3O2 — CID 129051939

IUPACethyl 4-[methyl-(6-methyl-2-phenyl-5-prop-2-enylpyrimidin-4-yl)amino]benzoate
SMILESC=CCc1c(C)nc(-c2ccccc2)nc1N(C)c1ccc(C(=O)OCC)cc1
InChIInChI=1S/C24H25N3O2/c1-5-10-21-17(3)25-22(18-11-8-7-9-12-18)26-23(21)27(4)20-15-13-19(14-16-20)24(28)29-6-2/h5,7-9,11-16H,1,6,10H2,2-4H3
InChIKeyMLFRIJISEKQMJX-UHFFFAOYSA-N
MW387.48 g/mol
LogP5.13
Rot. Bonds7

About ethyl 4-[methyl-(6-methyl-2-phenyl-5-prop-2-enylpyrimidin-4-yl)amino]benzoate

ethyl 4-[methyl-(6-methyl-2-phenyl-5-prop-2-enylpyrimidin-4-yl)amino]benzoate (PubChem CID 129051939) has the molecular formula C24H25N3O2 and a molecular weight of 387.48 g/mol. Its IUPAC name is ethyl 4-[methyl-(6-methyl-2-phenyl-5-prop-2-enylpyrimidin-4-yl)amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[methyl-(6-methyl-2-phenyl-5-prop-2-enylpyrimidin-4-yl)amino]benzoate
PubChem CID129051939
Molecular FormulaC24H25N3O2
Molecular Weight387.48 g/mol
Exact Mass387.19
IUPAC Nameethyl 4-[methyl-(6-methyl-2-phenyl-5-prop-2-enylpyrimidin-4-yl)amino]benzoate
SMILESC=CCc1c(C)nc(-c2ccccc2)nc1N(C)c1ccc(C(=O)OCC)cc1
InChIInChI=1S/C24H25N3O2/c1-5-10-21-17(3)25-22(18-11-8-7-9-12-18)26-23(21)27(4)20-15-13-19(14-16-20)24(28)29-6-2/h5,7-9,11-16H,1,6,10H2,2-4H3
InChIKeyMLFRIJISEKQMJX-UHFFFAOYSA-N
XLogP5.13
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.48
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[(2-Amino-6-methyl-4-pyrimidinyl)amino]benzoic acid
CID 618348
3-[6-[2-(2,4-Difluorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]benzoic acid
CID 11717959
Stk008107
CID 694929
Ethyl 5-Amino-2-methyl-6,7,8,9-tetrahydrobenzo(b)(1,8)naphthyridine-3-carboxylate
CID 46861819
Ethyl 4-((2-(pyridin-3-yl)quinazolin-4-yl)amino)benzoate
CID 1186128
Benzoic acid 3-(2,6-diamino-5-phenyl-pyrimidin-4-yl)-propyl ester
CID 11152240
Ethyl 4-[(4,6-dimethylpyrimidin-2-yl)amino]benzoate
CID 734458
Ethyl 4-{[(4,6-dimethylpyridin-2-yl)carbamothioyl]amino}benzoate
CID 970961
Ethyl 4-({[(6-amino-2-pyridinyl)amino]carbothioyl}amino)benzoate
CID 2731258
Ethyl 4-{[(6-methylpyridin-2-yl)carbamothioyl]amino}benzoate
CID 3342377
Methyl 4-(((5-amino-7-((ethoxycarbonyl)amino)-1,2-dihydropyrido(3,4-b)pyrazin-3-yl)methyl)methylamino)benzoate
CID 97504
Benzyl 2,4-diaminoquinazoline-6-carboxylate
CID 487401

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[methyl-(6-methyl-2-phenyl-5-prop-2-enylpyrimidin-4-yl)amino]benzoate?
The IUPAC name of ethyl 4-[methyl-(6-methyl-2-phenyl-5-prop-2-enylpyrimidin-4-yl)amino]benzoate (CID 129051939) is ethyl 4-[methyl-(6-methyl-2-phenyl-5-prop-2-enylpyrimidin-4-yl)amino]benzoate.
What is the SMILES notation for ethyl 4-[methyl-(6-methyl-2-phenyl-5-prop-2-enylpyrimidin-4-yl)amino]benzoate?
The canonical SMILES for ethyl 4-[methyl-(6-methyl-2-phenyl-5-prop-2-enylpyrimidin-4-yl)amino]benzoate is C=CCc1c(C)nc(-c2ccccc2)nc1N(C)c1ccc(C(=O)OCC)cc1.
What is the InChIKey of ethyl 4-[methyl-(6-methyl-2-phenyl-5-prop-2-enylpyrimidin-4-yl)amino]benzoate?
The InChIKey is MLFRIJISEKQMJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O2/c1-5-10-21-17(3)25-22(18-11-8-7-9-12-18)26-23(21)27(4)20-15-13-19(14-16-20)24(28)29-6-2/h5,7-9,11-16H,1,6,10H2,2-4H3.
What are the key properties of ethyl 4-[methyl-(6-methyl-2-phenyl-5-prop-2-enylpyrimidin-4-yl)amino]benzoate?
ethyl 4-[methyl-(6-methyl-2-phenyl-5-prop-2-enylpyrimidin-4-yl)amino]benzoate has a molecular weight of 387.48 g/mol, XLogP of 5.13, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[methyl-(6-methyl-2-phenyl-5-prop-2-enylpyrimidin-4-yl)amino]benzoate is sourced from PubChem (CID 129051939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).