methyl 4-[6-ethyl-5-[2-(6-ethyl-3-pyridinyl)ethynyl]pyrimidin-4-yl]-2,6-difluorobenzoate

C23H19F2N3O2 — CID 58072634

IUPACmethyl 4-[6-ethyl-5-[2-(6-ethyl-3-pyridinyl)ethynyl]pyrimidin-4-yl]-2,6-difluorobenzoate
SMILESCCc1ccc(C#Cc2c(CC)ncnc2-c2cc(F)c(C(=O)OC)c(F)c2)cn1
InChIInChI=1S/C23H19F2N3O2/c1-4-16-8-6-14(12-26-16)7-9-17-20(5-2)27-13-28-22(17)15-10-18(24)21(19(25)11-15)23(29)30-3/h6,8,10-13H,4-5H2,1-3H3
InChIKeyHJGLZGWJAQHZIZ-UHFFFAOYSA-N
MW407.42 g/mol
LogP4.13
Rot. Bonds4

About methyl 4-[6-ethyl-5-[2-(6-ethyl-3-pyridinyl)ethynyl]pyrimidin-4-yl]-2,6-difluorobenzoate

methyl 4-[6-ethyl-5-[2-(6-ethyl-3-pyridinyl)ethynyl]pyrimidin-4-yl]-2,6-difluorobenzoate (PubChem CID 58072634) has the molecular formula C23H19F2N3O2 and a molecular weight of 407.42 g/mol. Its IUPAC name is methyl 4-[6-ethyl-5-[2-(6-ethyl-3-pyridinyl)ethynyl]pyrimidin-4-yl]-2,6-difluorobenzoate.

Molecular Properties

Compound Namemethyl 4-[6-ethyl-5-[2-(6-ethyl-3-pyridinyl)ethynyl]pyrimidin-4-yl]-2,6-difluorobenzoate
PubChem CID58072634
Molecular FormulaC23H19F2N3O2
Molecular Weight407.42 g/mol
Exact Mass407.14
IUPAC Namemethyl 4-[6-ethyl-5-[2-(6-ethyl-3-pyridinyl)ethynyl]pyrimidin-4-yl]-2,6-difluorobenzoate
SMILESCCc1ccc(C#Cc2c(CC)ncnc2-c2cc(F)c(C(=O)OC)c(F)c2)cn1
InChIInChI=1S/C23H19F2N3O2/c1-4-16-8-6-14(12-26-16)7-9-17-20(5-2)27-13-28-22(17)15-10-18(24)21(19(25)11-15)23(29)30-3/h6,8,10-13H,4-5H2,1-3H3
InChIKeyHJGLZGWJAQHZIZ-UHFFFAOYSA-N
XLogP4.13
TPSA64.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.42
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 4-[6-ethyl-5-[2-(6-ethyl-3-pyridinyl)ethynyl]pyrimidin-4-yl]-2,6-difluorobenzoate with MolForge

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Related Compounds

Methyl 4-[4-(4-fluorophenyl)-5-(4-pyridyl)-1H-imidazol-2-yl]-benzoate
CID 10133915
Methyl 4-methyl-3-((4-(pyridin-3-yl)pyrimidin-2-yl)amino)benzoate
CID 17748019
Methyl 2-fluoro-6-[3-fluoro-4-[[[5-(piperidin-1-ylmethyl)-2-pyridinyl]amino]methyl]phenyl]benzoate
CID 44411135
Methyl 2-fluoro-6-[3-fluoro-4-[(pyridin-2-ylamino)methyl]phenyl]benzoate
CID 44411297
4-[2-(4-Pyridinylamino)-4-pyrimidinyl]benzoic acid
CID 44453853
4-[2-[(2-Amino-4-pyridinyl)amino]-4-pyrimidinyl]benzoic acid
CID 44453858
4-[2-[[2-[[(1S)-1-phenylethyl]amino]-4-pyridinyl]amino]pyrimidin-4-yl]benzoic acid
CID 44453953
4-[6-Amino-5-(2-methoxypyrimidin-5-yl)-3-pyridinyl]benzoic acid
CID 162647383
3-[[4-(3-Pyridinyl)-2-pyrimidinyl]amino]benzoic acid methyl ester
CID 11438191
4-[6-ethyl-5-[2-(6-methyl-3-pyridinyl)ethynyl]pyrimidin-4-yl]-2-fluoro-N,N-dimethylbenzamide
CID 58072777
Methyl 4-[[2-(dimethylamino)-7-[3-(trifluoromethyl)pyridin-2-yl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]amino]benzoate
CID 58972638
(Z)-methyl 4-(1-(6-(5-fluoro-4-methylnicotinamido)pyridin-3-yl)prop-1-en-1-yl)benzoate
CID 71010119

Frequently Asked Questions

What is the IUPAC name of methyl 4-[6-ethyl-5-[2-(6-ethyl-3-pyridinyl)ethynyl]pyrimidin-4-yl]-2,6-difluorobenzoate?
The IUPAC name of methyl 4-[6-ethyl-5-[2-(6-ethyl-3-pyridinyl)ethynyl]pyrimidin-4-yl]-2,6-difluorobenzoate (CID 58072634) is methyl 4-[6-ethyl-5-[2-(6-ethyl-3-pyridinyl)ethynyl]pyrimidin-4-yl]-2,6-difluorobenzoate.
What is the SMILES notation for methyl 4-[6-ethyl-5-[2-(6-ethyl-3-pyridinyl)ethynyl]pyrimidin-4-yl]-2,6-difluorobenzoate?
The canonical SMILES for methyl 4-[6-ethyl-5-[2-(6-ethyl-3-pyridinyl)ethynyl]pyrimidin-4-yl]-2,6-difluorobenzoate is CCc1ccc(C#Cc2c(CC)ncnc2-c2cc(F)c(C(=O)OC)c(F)c2)cn1.
What is the InChIKey of methyl 4-[6-ethyl-5-[2-(6-ethyl-3-pyridinyl)ethynyl]pyrimidin-4-yl]-2,6-difluorobenzoate?
The InChIKey is HJGLZGWJAQHZIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F2N3O2/c1-4-16-8-6-14(12-26-16)7-9-17-20(5-2)27-13-28-22(17)15-10-18(24)21(19(25)11-15)23(29)30-3/h6,8,10-13H,4-5H2,1-3H3.
What are the key properties of methyl 4-[6-ethyl-5-[2-(6-ethyl-3-pyridinyl)ethynyl]pyrimidin-4-yl]-2,6-difluorobenzoate?
methyl 4-[6-ethyl-5-[2-(6-ethyl-3-pyridinyl)ethynyl]pyrimidin-4-yl]-2,6-difluorobenzoate has a molecular weight of 407.42 g/mol, XLogP of 4.13, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[6-ethyl-5-[2-(6-ethyl-3-pyridinyl)ethynyl]pyrimidin-4-yl]-2,6-difluorobenzoate is sourced from PubChem (CID 58072634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).