4-(3,3-dimethylazetidin-1-yl)-6-(3-ethynylphenyl)pyrido[3,2-d]pyrimidine

C20H18N4 — CID 155364533

IUPAC4-(3,3-dimethylazetidin-1-yl)-6-(3-ethynylphenyl)pyrido[3,2-d]pyrimidine
SMILESC#Cc1cccc(-c2ccc3ncnc(N4CC(C)(C)C4)c3n2)c1
InChIInChI=1S/C20H18N4/c1-4-14-6-5-7-15(10-14)16-8-9-17-18(23-16)19(22-13-21-17)24-11-20(2,3)12-24/h1,5-10,13H,11-12H2,2-3H3
InChIKeyIWMYQCFEZUZRJQ-UHFFFAOYSA-N
MW314.39 g/mol
LogP3.52
Rot. Bonds2

About 4-(3,3-dimethylazetidin-1-yl)-6-(3-ethynylphenyl)pyrido[3,2-d]pyrimidine

4-(3,3-dimethylazetidin-1-yl)-6-(3-ethynylphenyl)pyrido[3,2-d]pyrimidine (PubChem CID 155364533) has the molecular formula C20H18N4 and a molecular weight of 314.39 g/mol. Its IUPAC name is 4-(3,3-dimethylazetidin-1-yl)-6-(3-ethynylphenyl)pyrido[3,2-d]pyrimidine.

Molecular Properties

Compound Name4-(3,3-dimethylazetidin-1-yl)-6-(3-ethynylphenyl)pyrido[3,2-d]pyrimidine
PubChem CID155364533
Molecular FormulaC20H18N4
Molecular Weight314.39 g/mol
Exact Mass314.15
IUPAC Name4-(3,3-dimethylazetidin-1-yl)-6-(3-ethynylphenyl)pyrido[3,2-d]pyrimidine
SMILESC#Cc1cccc(-c2ccc3ncnc(N4CC(C)(C)C4)c3n2)c1
InChIInChI=1S/C20H18N4/c1-4-14-6-5-7-15(10-14)16-8-9-17-18(23-16)19(22-13-21-17)24-11-20(2,3)12-24/h1,5-10,13H,11-12H2,2-3H3
InChIKeyIWMYQCFEZUZRJQ-UHFFFAOYSA-N
XLogP3.52
TPSA41.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-cyclobutyl-6-(3-ethynylphenyl)pyrido[3,2-d]pyrimidin-4-amine
CID 163213153
3-[2-[3-[4-(3,3-difluoroazetidin-1-yl)pyrido[3,2-d]pyrimidin-6-yl]phenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one
CID 155341231
(2S)-2-[2-[3-(4-aminopyrido[3,2-d]pyrimidin-6-yl)phenyl]ethynyl]-2-hydroxy-5,5-dimethylcyclopentan-1-one
CID 155340705
3-[2-[3-(4-aminopyrido[3,2-d]pyrimidin-6-yl)phenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one
CID 166766035
(3S)-3-[2-[3-(4-aminopyrido[3,2-d]pyrimidin-6-yl)phenyl]ethynyl]-3-hydroxy-1-methylpiperidin-2-one
CID 171990582
(3R)-3-hydroxy-1-methyl-3-[2-[3-[4-(trifluoromethyl)pyrido[3,2-d]pyrimidin-6-yl]phenyl]ethynyl]pyrrolidin-2-one
CID 155340075
4-[2-[3-(4-aminopyrido[3,2-d]pyrimidin-6-yl)phenyl]ethynyl]-1-methyl-2H-pyrrol-5-one
CID 155364532
6-(3-ethynylphenyl)-8-N-methylpyrido[3,2-d]pyrimidine-4,8-diamine
CID 155364434
6-(3-iodophenyl)pyrido[3,2-d]pyrimidine-4-carbonitrile
CID 155341345
(3R)-3-[2-[3-(4-aminopyrido[3,2-d]pyrimidin-6-yl)phenyl]ethynyl]-3-(difluoromethyl)-1-methylpyrrolidin-2-one
CID 155341199
4-[4-(4-phenylpiperazin-1-yl)pyrido[3,2-d]pyrimidin-6-yl]pyridin-2-amine
CID 170641373
4-amino-6-(3-ethynylphenyl)-1H-pyrido[3,2-d]pyrimidin-2-one
CID 163213176

Frequently Asked Questions

What is the IUPAC name of 4-(3,3-dimethylazetidin-1-yl)-6-(3-ethynylphenyl)pyrido[3,2-d]pyrimidine?
The IUPAC name of 4-(3,3-dimethylazetidin-1-yl)-6-(3-ethynylphenyl)pyrido[3,2-d]pyrimidine (CID 155364533) is 4-(3,3-dimethylazetidin-1-yl)-6-(3-ethynylphenyl)pyrido[3,2-d]pyrimidine.
What is the SMILES notation for 4-(3,3-dimethylazetidin-1-yl)-6-(3-ethynylphenyl)pyrido[3,2-d]pyrimidine?
The canonical SMILES for 4-(3,3-dimethylazetidin-1-yl)-6-(3-ethynylphenyl)pyrido[3,2-d]pyrimidine is C#Cc1cccc(-c2ccc3ncnc(N4CC(C)(C)C4)c3n2)c1.
What is the InChIKey of 4-(3,3-dimethylazetidin-1-yl)-6-(3-ethynylphenyl)pyrido[3,2-d]pyrimidine?
The InChIKey is IWMYQCFEZUZRJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4/c1-4-14-6-5-7-15(10-14)16-8-9-17-18(23-16)19(22-13-21-17)24-11-20(2,3)12-24/h1,5-10,13H,11-12H2,2-3H3.
What are the key properties of 4-(3,3-dimethylazetidin-1-yl)-6-(3-ethynylphenyl)pyrido[3,2-d]pyrimidine?
4-(3,3-dimethylazetidin-1-yl)-6-(3-ethynylphenyl)pyrido[3,2-d]pyrimidine has a molecular weight of 314.39 g/mol, XLogP of 3.52, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,3-dimethylazetidin-1-yl)-6-(3-ethynylphenyl)pyrido[3,2-d]pyrimidine is sourced from PubChem (CID 155364533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).