ethyl 6-[3-[(3R)-4-[ethyl(methyl)amino]-3-hydroxy-4-oxobut-1-ynyl]phenyl]-4-pyrimidin-2-ylpyridine-2-carboxylate

C25H24N4O4 — CID 130269871

IUPACethyl 6-[3-[(3R)-4-[ethyl(methyl)amino]-3-hydroxy-4-oxobut-1-ynyl]phenyl]-4-pyrimidin-2-ylpyridine-2-carboxylate
SMILESCCOC(=O)c1cc(-c2ncccn2)cc(-c2cccc(C#C[C@@H](O)C(=O)N(C)CC)c2)n1
InChIInChI=1S/C25H24N4O4/c1-4-29(3)24(31)22(30)11-10-17-8-6-9-18(14-17)20-15-19(23-26-12-7-13-27-23)16-21(28-20)25(32)33-5-2/h6-9,12-16,22,30H,4-5H2,1-3H3/t22-/m1/s1
InChIKeyLPWFZOGVZZJFNQ-JOCHJYFZSA-N
MW444.49 g/mol
LogP2.57
Rot. Bonds6

About ethyl 6-[3-[(3R)-4-[ethyl(methyl)amino]-3-hydroxy-4-oxobut-1-ynyl]phenyl]-4-pyrimidin-2-ylpyridine-2-carboxylate

ethyl 6-[3-[(3R)-4-[ethyl(methyl)amino]-3-hydroxy-4-oxobut-1-ynyl]phenyl]-4-pyrimidin-2-ylpyridine-2-carboxylate (PubChem CID 130269871) has the molecular formula C25H24N4O4 and a molecular weight of 444.49 g/mol. Its IUPAC name is ethyl 6-[3-[(3R)-4-[ethyl(methyl)amino]-3-hydroxy-4-oxobut-1-ynyl]phenyl]-4-pyrimidin-2-ylpyridine-2-carboxylate.

Molecular Properties

Compound Nameethyl 6-[3-[(3R)-4-[ethyl(methyl)amino]-3-hydroxy-4-oxobut-1-ynyl]phenyl]-4-pyrimidin-2-ylpyridine-2-carboxylate
PubChem CID130269871
Molecular FormulaC25H24N4O4
Molecular Weight444.49 g/mol
Exact Mass444.18
IUPAC Nameethyl 6-[3-[(3R)-4-[ethyl(methyl)amino]-3-hydroxy-4-oxobut-1-ynyl]phenyl]-4-pyrimidin-2-ylpyridine-2-carboxylate
SMILESCCOC(=O)c1cc(-c2ncccn2)cc(-c2cccc(C#C[C@@H](O)C(=O)N(C)CC)c2)n1
InChIInChI=1S/C25H24N4O4/c1-4-29(3)24(31)22(30)11-10-17-8-6-9-18(14-17)20-15-19(23-26-12-7-13-27-23)16-21(28-20)25(32)33-5-2/h6-9,12-16,22,30H,4-5H2,1-3H3/t22-/m1/s1
InChIKeyLPWFZOGVZZJFNQ-JOCHJYFZSA-N
XLogP2.57
TPSA105.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.49
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-[3-[(3R)-4-[ethyl(methyl)amino]-3-hydroxy-4-oxobut-1-ynyl]phenyl]-4-pyrimidin-2-ylpyridine-2-carboxylate?
The IUPAC name of ethyl 6-[3-[(3R)-4-[ethyl(methyl)amino]-3-hydroxy-4-oxobut-1-ynyl]phenyl]-4-pyrimidin-2-ylpyridine-2-carboxylate (CID 130269871) is ethyl 6-[3-[(3R)-4-[ethyl(methyl)amino]-3-hydroxy-4-oxobut-1-ynyl]phenyl]-4-pyrimidin-2-ylpyridine-2-carboxylate.
What is the SMILES notation for ethyl 6-[3-[(3R)-4-[ethyl(methyl)amino]-3-hydroxy-4-oxobut-1-ynyl]phenyl]-4-pyrimidin-2-ylpyridine-2-carboxylate?
The canonical SMILES for ethyl 6-[3-[(3R)-4-[ethyl(methyl)amino]-3-hydroxy-4-oxobut-1-ynyl]phenyl]-4-pyrimidin-2-ylpyridine-2-carboxylate is CCOC(=O)c1cc(-c2ncccn2)cc(-c2cccc(C#C[C@@H](O)C(=O)N(C)CC)c2)n1.
What is the InChIKey of ethyl 6-[3-[(3R)-4-[ethyl(methyl)amino]-3-hydroxy-4-oxobut-1-ynyl]phenyl]-4-pyrimidin-2-ylpyridine-2-carboxylate?
The InChIKey is LPWFZOGVZZJFNQ-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H24N4O4/c1-4-29(3)24(31)22(30)11-10-17-8-6-9-18(14-17)20-15-19(23-26-12-7-13-27-23)16-21(28-20)25(32)33-5-2/h6-9,12-16,22,30H,4-5H2,1-3H3/t22-/m1/s1.
What are the key properties of ethyl 6-[3-[(3R)-4-[ethyl(methyl)amino]-3-hydroxy-4-oxobut-1-ynyl]phenyl]-4-pyrimidin-2-ylpyridine-2-carboxylate?
ethyl 6-[3-[(3R)-4-[ethyl(methyl)amino]-3-hydroxy-4-oxobut-1-ynyl]phenyl]-4-pyrimidin-2-ylpyridine-2-carboxylate has a molecular weight of 444.49 g/mol, XLogP of 2.57, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[3-[(3R)-4-[ethyl(methyl)amino]-3-hydroxy-4-oxobut-1-ynyl]phenyl]-4-pyrimidin-2-ylpyridine-2-carboxylate is sourced from PubChem (CID 130269871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).