N-[4-[2-(methoxymethyl)phenyl]but-3-ynyl]quinazolin-4-amine

C20H19N3O — CID 67604240

IUPACN-[4-[2-(methoxymethyl)phenyl]but-3-ynyl]quinazolin-4-amine
SMILESCOCc1ccccc1C#CCCNc1ncnc2ccccc12
InChIInChI=1S/C20H19N3O/c1-24-14-17-10-3-2-8-16(17)9-6-7-13-21-20-18-11-4-5-12-19(18)22-15-23-20/h2-5,8,10-12,15H,7,13-14H2,1H3,(H,21,22,23)
InChIKeyFNRVSROMCBLJEF-UHFFFAOYSA-N
MW317.39 g/mol
LogP3.63
Rot. Bonds5

About N-[4-[2-(methoxymethyl)phenyl]but-3-ynyl]quinazolin-4-amine

N-[4-[2-(methoxymethyl)phenyl]but-3-ynyl]quinazolin-4-amine (PubChem CID 67604240) has the molecular formula C20H19N3O and a molecular weight of 317.39 g/mol. Its IUPAC name is N-[4-[2-(methoxymethyl)phenyl]but-3-ynyl]quinazolin-4-amine.

Molecular Properties

Compound NameN-[4-[2-(methoxymethyl)phenyl]but-3-ynyl]quinazolin-4-amine
PubChem CID67604240
Molecular FormulaC20H19N3O
Molecular Weight317.39 g/mol
Exact Mass317.15
IUPAC NameN-[4-[2-(methoxymethyl)phenyl]but-3-ynyl]quinazolin-4-amine
SMILESCOCc1ccccc1C#CCCNc1ncnc2ccccc12
InChIInChI=1S/C20H19N3O/c1-24-14-17-10-3-2-8-16(17)9-6-7-13-21-20-18-11-4-5-12-19(18)22-15-23-20/h2-5,8,10-12,15H,7,13-14H2,1H3,(H,21,22,23)
InChIKeyFNRVSROMCBLJEF-UHFFFAOYSA-N
XLogP3.63
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[4-[2-(methoxymethyl)phenyl]but-3-ynylamino]quinazoline-6-carbonitrile
CID 70809189
N-[4-(2-methoxyphenyl)but-3-ynyl]quinazolin-4-amine
CID 67890166
6-(3-fluorophenyl)-N-[4-[2-(methoxymethyl)phenyl]but-3-ynyl]quinazolin-4-amine
CID 67890328
N-[4-(2-propan-2-yloxyphenyl)but-3-ynyl]quinazolin-4-amine
CID 67601884
N-[4-(2,3-dichlorophenyl)but-3-ynyl]quinazolin-4-amine
CID 67890201
N-[2-[4-(quinazolin-4-ylamino)but-1-ynyl]phenyl]acetamide
CID 67890192
N-[4-[4-chloro-2-(methoxymethyl)phenyl]but-3-ynyl]quinazolin-4-amine;N-[4-[2-(difluoromethyl)phenyl]but-3-ynyl]quinazolin-4-amine;N-[4-[4-fluoro-2-(methoxymethyl)phenyl]but-3-ynyl]quinazolin-4-amine;N-[4-[2-(fluoromethyl)phenyl]but-3-ynyl]quinazolin-4-amine;N-[4-[2-(methoxymethyl)phenyl]but-3-ynyl]quinazolin-4-amine;N-[4-[2-(trifluoromethyl)phenyl]but-3-ynyl]quinazolin-4-amine
CID 161099934
N-[4-(4-trimethylsilylphenyl)but-3-ynyl]quinazolin-4-amine
CID 67890163
N-[4-[4-(dimethylamino)phenyl]but-3-ynyl]quinazolin-4-amine
CID 67890191
N-[2-[4,5-difluoro-2-(methoxymethyl)phenyl]ethyl]quinazolin-4-amine
CID 67597994
N-[2-[4-(methoxymethyl)phenyl]ethyl]quinazolin-4-amine
CID 67597997
N-[4-(3,4-dichlorophenyl)but-3-ynyl]quinazolin-4-amine
CID 67890203

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(methoxymethyl)phenyl]but-3-ynyl]quinazolin-4-amine?
The IUPAC name of N-[4-[2-(methoxymethyl)phenyl]but-3-ynyl]quinazolin-4-amine (CID 67604240) is N-[4-[2-(methoxymethyl)phenyl]but-3-ynyl]quinazolin-4-amine.
What is the SMILES notation for N-[4-[2-(methoxymethyl)phenyl]but-3-ynyl]quinazolin-4-amine?
The canonical SMILES for N-[4-[2-(methoxymethyl)phenyl]but-3-ynyl]quinazolin-4-amine is COCc1ccccc1C#CCCNc1ncnc2ccccc12.
What is the InChIKey of N-[4-[2-(methoxymethyl)phenyl]but-3-ynyl]quinazolin-4-amine?
The InChIKey is FNRVSROMCBLJEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O/c1-24-14-17-10-3-2-8-16(17)9-6-7-13-21-20-18-11-4-5-12-19(18)22-15-23-20/h2-5,8,10-12,15H,7,13-14H2,1H3,(H,21,22,23).
What are the key properties of N-[4-[2-(methoxymethyl)phenyl]but-3-ynyl]quinazolin-4-amine?
N-[4-[2-(methoxymethyl)phenyl]but-3-ynyl]quinazolin-4-amine has a molecular weight of 317.39 g/mol, XLogP of 3.63, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(methoxymethyl)phenyl]but-3-ynyl]quinazolin-4-amine is sourced from PubChem (CID 67604240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).