(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(2-pyrimidin-5-yl-3-pyridinyl)ethynyl]imidazolidine-2,4-dione

C24H18N6O4 — CID 58041879

IUPAC(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(2-pyrimidin-5-yl-3-pyridinyl)ethynyl]imidazolidine-2,4-dione
SMILESCOc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3cccnc3-c3cncnc3)NC(=O)NC1=O)C2
InChIInChI=1S/C24H18N6O4/c1-34-18-5-4-16-12-30(21(31)19(16)9-18)13-24(22(32)28-23(33)29-24)7-6-15-3-2-8-27-20(15)17-10-25-14-26-11-17/h2-5,8-11,14H,12-13H2,1H3,(H2,28,29,32,33)/t24-/m1/s1
InChIKeyINDGCDOVMZLYJX-XMMPIXPASA-N
MW454.45 g/mol
LogP1.13
Rot. Bonds4

About (5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(2-pyrimidin-5-yl-3-pyridinyl)ethynyl]imidazolidine-2,4-dione

(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(2-pyrimidin-5-yl-3-pyridinyl)ethynyl]imidazolidine-2,4-dione (PubChem CID 58041879) has the molecular formula C24H18N6O4 and a molecular weight of 454.45 g/mol. Its IUPAC name is (5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(2-pyrimidin-5-yl-3-pyridinyl)ethynyl]imidazolidine-2,4-dione.

Molecular Properties

Compound Name(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(2-pyrimidin-5-yl-3-pyridinyl)ethynyl]imidazolidine-2,4-dione
PubChem CID58041879
Molecular FormulaC24H18N6O4
Molecular Weight454.45 g/mol
Exact Mass454.14
IUPAC Name(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(2-pyrimidin-5-yl-3-pyridinyl)ethynyl]imidazolidine-2,4-dione
SMILESCOc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3cccnc3-c3cncnc3)NC(=O)NC1=O)C2
InChIInChI=1S/C24H18N6O4/c1-34-18-5-4-16-12-30(21(31)19(16)9-18)13-24(22(32)28-23(33)29-24)7-6-15-3-2-8-27-20(15)17-10-25-14-26-11-17/h2-5,8-11,14H,12-13H2,1H3,(H2,28,29,32,33)/t24-/m1/s1
InChIKeyINDGCDOVMZLYJX-XMMPIXPASA-N
XLogP1.13
TPSA126.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.45
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(2-pyrimidin-5-yl-3-pyridinyl)ethynyl]imidazolidine-2,4-dione?
The IUPAC name of (5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(2-pyrimidin-5-yl-3-pyridinyl)ethynyl]imidazolidine-2,4-dione (CID 58041879) is (5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(2-pyrimidin-5-yl-3-pyridinyl)ethynyl]imidazolidine-2,4-dione.
What is the SMILES notation for (5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(2-pyrimidin-5-yl-3-pyridinyl)ethynyl]imidazolidine-2,4-dione?
The canonical SMILES for (5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(2-pyrimidin-5-yl-3-pyridinyl)ethynyl]imidazolidine-2,4-dione is COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3cccnc3-c3cncnc3)NC(=O)NC1=O)C2.
What is the InChIKey of (5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(2-pyrimidin-5-yl-3-pyridinyl)ethynyl]imidazolidine-2,4-dione?
The InChIKey is INDGCDOVMZLYJX-XMMPIXPASA-N. The full InChI is InChI=1S/C24H18N6O4/c1-34-18-5-4-16-12-30(21(31)19(16)9-18)13-24(22(32)28-23(33)29-24)7-6-15-3-2-8-27-20(15)17-10-25-14-26-11-17/h2-5,8-11,14H,12-13H2,1H3,(H2,28,29,32,33)/t24-/m1/s1.
What are the key properties of (5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(2-pyrimidin-5-yl-3-pyridinyl)ethynyl]imidazolidine-2,4-dione?
(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(2-pyrimidin-5-yl-3-pyridinyl)ethynyl]imidazolidine-2,4-dione has a molecular weight of 454.45 g/mol, XLogP of 1.13, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(2-pyrimidin-5-yl-3-pyridinyl)ethynyl]imidazolidine-2,4-dione is sourced from PubChem (CID 58041879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).