1-[1-[5-(2-cyclopropylethynyl)pyrimidin-2-yl]ethyl]-6-methyl-4-(pyrimidin-2-ylmethoxy)pyridin-2-one

C22H21N5O2 — CID 164856645

IUPAC1-[1-[5-(2-cyclopropylethynyl)pyrimidin-2-yl]ethyl]-6-methyl-4-(pyrimidin-2-ylmethoxy)pyridin-2-one
SMILESCc1cc(OCc2ncccn2)cc(=O)n1C(C)c1ncc(C#CC2CC2)cn1
InChIInChI=1S/C22H21N5O2/c1-15-10-19(29-14-20-23-8-3-9-24-20)11-21(28)27(15)16(2)22-25-12-18(13-26-22)7-6-17-4-5-17/h3,8-13,16-17H,4-5,14H2,1-2H3
InChIKeyWPCXRZQMSSRGOZ-UHFFFAOYSA-N
MW387.44 g/mol
LogP2.69
Rot. Bonds5

About 1-[1-[5-(2-cyclopropylethynyl)pyrimidin-2-yl]ethyl]-6-methyl-4-(pyrimidin-2-ylmethoxy)pyridin-2-one

1-[1-[5-(2-cyclopropylethynyl)pyrimidin-2-yl]ethyl]-6-methyl-4-(pyrimidin-2-ylmethoxy)pyridin-2-one (PubChem CID 164856645) has the molecular formula C22H21N5O2 and a molecular weight of 387.44 g/mol. Its IUPAC name is 1-[1-[5-(2-cyclopropylethynyl)pyrimidin-2-yl]ethyl]-6-methyl-4-(pyrimidin-2-ylmethoxy)pyridin-2-one.

Molecular Properties

Compound Name1-[1-[5-(2-cyclopropylethynyl)pyrimidin-2-yl]ethyl]-6-methyl-4-(pyrimidin-2-ylmethoxy)pyridin-2-one
PubChem CID164856645
Molecular FormulaC22H21N5O2
Molecular Weight387.44 g/mol
Exact Mass387.17
IUPAC Name1-[1-[5-(2-cyclopropylethynyl)pyrimidin-2-yl]ethyl]-6-methyl-4-(pyrimidin-2-ylmethoxy)pyridin-2-one
SMILESCc1cc(OCc2ncccn2)cc(=O)n1C(C)c1ncc(C#CC2CC2)cn1
InChIInChI=1S/C22H21N5O2/c1-15-10-19(29-14-20-23-8-3-9-24-20)11-21(28)27(15)16(2)22-25-12-18(13-26-22)7-6-17-4-5-17/h3,8-13,16-17H,4-5,14H2,1-2H3
InChIKeyWPCXRZQMSSRGOZ-UHFFFAOYSA-N
XLogP2.69
TPSA82.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 52.69
H-Bond Donors ≤ 50
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 1-[1-[5-(2-cyclopropylethynyl)pyrimidin-2-yl]ethyl]-6-methyl-4-(pyrimidin-2-ylmethoxy)pyridin-2-one?
The IUPAC name of 1-[1-[5-(2-cyclopropylethynyl)pyrimidin-2-yl]ethyl]-6-methyl-4-(pyrimidin-2-ylmethoxy)pyridin-2-one (CID 164856645) is 1-[1-[5-(2-cyclopropylethynyl)pyrimidin-2-yl]ethyl]-6-methyl-4-(pyrimidin-2-ylmethoxy)pyridin-2-one.
What is the SMILES notation for 1-[1-[5-(2-cyclopropylethynyl)pyrimidin-2-yl]ethyl]-6-methyl-4-(pyrimidin-2-ylmethoxy)pyridin-2-one?
The canonical SMILES for 1-[1-[5-(2-cyclopropylethynyl)pyrimidin-2-yl]ethyl]-6-methyl-4-(pyrimidin-2-ylmethoxy)pyridin-2-one is Cc1cc(OCc2ncccn2)cc(=O)n1C(C)c1ncc(C#CC2CC2)cn1.
What is the InChIKey of 1-[1-[5-(2-cyclopropylethynyl)pyrimidin-2-yl]ethyl]-6-methyl-4-(pyrimidin-2-ylmethoxy)pyridin-2-one?
The InChIKey is WPCXRZQMSSRGOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O2/c1-15-10-19(29-14-20-23-8-3-9-24-20)11-21(28)27(15)16(2)22-25-12-18(13-26-22)7-6-17-4-5-17/h3,8-13,16-17H,4-5,14H2,1-2H3.
What are the key properties of 1-[1-[5-(2-cyclopropylethynyl)pyrimidin-2-yl]ethyl]-6-methyl-4-(pyrimidin-2-ylmethoxy)pyridin-2-one?
1-[1-[5-(2-cyclopropylethynyl)pyrimidin-2-yl]ethyl]-6-methyl-4-(pyrimidin-2-ylmethoxy)pyridin-2-one has a molecular weight of 387.44 g/mol, XLogP of 2.69, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[5-(2-cyclopropylethynyl)pyrimidin-2-yl]ethyl]-6-methyl-4-(pyrimidin-2-ylmethoxy)pyridin-2-one is sourced from PubChem (CID 164856645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).