methyl 2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-(5-methylpyrazol-1-yl)pyrimidine-4-carboxylate

C23H21N5O4 — CID 130261663

IUPACmethyl 2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-(5-methylpyrazol-1-yl)pyrimidine-4-carboxylate
SMILESCOC(=O)c1cc(-n2nccc2C)nc(-c2cccc(C#C[C@]3(O)CCN(C)C3=O)c2)n1
InChIInChI=1S/C23H21N5O4/c1-15-8-11-24-28(15)19-14-18(21(29)32-3)25-20(26-19)17-6-4-5-16(13-17)7-9-23(31)10-12-27(2)22(23)30/h4-6,8,11,13-14,31H,10,12H2,1-3H3/t23-/m0/s1
InChIKeyCCYNSQCJJKQPNE-QHCPKHFHSA-N
MW431.45 g/mol
LogP1.37
Rot. Bonds3

About methyl 2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-(5-methylpyrazol-1-yl)pyrimidine-4-carboxylate

methyl 2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-(5-methylpyrazol-1-yl)pyrimidine-4-carboxylate (PubChem CID 130261663) has the molecular formula C23H21N5O4 and a molecular weight of 431.45 g/mol. Its IUPAC name is methyl 2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-(5-methylpyrazol-1-yl)pyrimidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-(5-methylpyrazol-1-yl)pyrimidine-4-carboxylate
PubChem CID130261663
Molecular FormulaC23H21N5O4
Molecular Weight431.45 g/mol
Exact Mass431.16
IUPAC Namemethyl 2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-(5-methylpyrazol-1-yl)pyrimidine-4-carboxylate
SMILESCOC(=O)c1cc(-n2nccc2C)nc(-c2cccc(C#C[C@]3(O)CCN(C)C3=O)c2)n1
InChIInChI=1S/C23H21N5O4/c1-15-8-11-24-28(15)19-14-18(21(29)32-3)25-20(26-19)17-6-4-5-16(13-17)7-9-23(31)10-12-27(2)22(23)30/h4-6,8,11,13-14,31H,10,12H2,1-3H3/t23-/m0/s1
InChIKeyCCYNSQCJJKQPNE-QHCPKHFHSA-N
XLogP1.37
TPSA110.44 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.45
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 methyl 2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-(5-methylpyrazol-1-yl)pyrimidine-4-carboxylate?
The IUPAC name of methyl 2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-(5-methylpyrazol-1-yl)pyrimidine-4-carboxylate (CID 130261663) is methyl 2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-(5-methylpyrazol-1-yl)pyrimidine-4-carboxylate.
What is the SMILES notation for methyl 2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-(5-methylpyrazol-1-yl)pyrimidine-4-carboxylate?
The canonical SMILES for methyl 2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-(5-methylpyrazol-1-yl)pyrimidine-4-carboxylate is COC(=O)c1cc(-n2nccc2C)nc(-c2cccc(C#C[C@]3(O)CCN(C)C3=O)c2)n1.
What is the InChIKey of methyl 2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-(5-methylpyrazol-1-yl)pyrimidine-4-carboxylate?
The InChIKey is CCYNSQCJJKQPNE-QHCPKHFHSA-N. The full InChI is InChI=1S/C23H21N5O4/c1-15-8-11-24-28(15)19-14-18(21(29)32-3)25-20(26-19)17-6-4-5-16(13-17)7-9-23(31)10-12-27(2)22(23)30/h4-6,8,11,13-14,31H,10,12H2,1-3H3/t23-/m0/s1.
What are the key properties of methyl 2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-(5-methylpyrazol-1-yl)pyrimidine-4-carboxylate?
methyl 2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-(5-methylpyrazol-1-yl)pyrimidine-4-carboxylate has a molecular weight of 431.45 g/mol, XLogP of 1.37, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-(5-methylpyrazol-1-yl)pyrimidine-4-carboxylate is sourced from PubChem (CID 130261663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).