N-[(5S)-2-phenyl-5,6,7,8-tetrahydroquinazolin-5-yl]but-2-ynamide

C18H17N3O — CID 26404996

IUPACN-[(5S)-2-phenyl-5,6,7,8-tetrahydroquinazolin-5-yl]but-2-ynamide
SMILESCC#CC(=O)N[C@H]1CCCc2nc(-c3ccccc3)ncc21
InChIInChI=1S/C18H17N3O/c1-2-7-17(22)20-15-10-6-11-16-14(15)12-19-18(21-16)13-8-4-3-5-9-13/h3-5,8-9,12,15H,6,10-11H2,1H3,(H,20,22)/t15-/m0/s1
InChIKeyHWURBZLPGMWRIG-HNNXBMFYSA-N
MW291.35 g/mol
LogP2.66
Rot. Bonds2

About N-[(5S)-2-phenyl-5,6,7,8-tetrahydroquinazolin-5-yl]but-2-ynamide

N-[(5S)-2-phenyl-5,6,7,8-tetrahydroquinazolin-5-yl]but-2-ynamide (PubChem CID 26404996) has the molecular formula C18H17N3O and a molecular weight of 291.35 g/mol. Its IUPAC name is N-[(5S)-2-phenyl-5,6,7,8-tetrahydroquinazolin-5-yl]but-2-ynamide.

Molecular Properties

Compound NameN-[(5S)-2-phenyl-5,6,7,8-tetrahydroquinazolin-5-yl]but-2-ynamide
PubChem CID26404996
Molecular FormulaC18H17N3O
Molecular Weight291.35 g/mol
Exact Mass291.14
IUPAC NameN-[(5S)-2-phenyl-5,6,7,8-tetrahydroquinazolin-5-yl]but-2-ynamide
SMILESCC#CC(=O)N[C@H]1CCCc2nc(-c3ccccc3)ncc21
InChIInChI=1S/C18H17N3O/c1-2-7-17(22)20-15-10-6-11-16-14(15)12-19-18(21-16)13-8-4-3-5-9-13/h3-5,8-9,12,15H,6,10-11H2,1H3,(H,20,22)/t15-/m0/s1
InChIKeyHWURBZLPGMWRIG-HNNXBMFYSA-N
XLogP2.66
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(2-phenyl-5,6,7,8-tetrahydroquinazolin-5-yl)cyclopentanecarboxamide
CID 45214726
3-methyl-N-[(5S)-2-phenyl-5,6,7,8-tetrahydroquinazolin-5-yl]butanamide
CID 25454443
N-(2-phenyl-5,6,7,8-tetrahydroquinazolin-5-yl)pyridine-4-carboxamide
CID 56731433
2-(2-methoxyethoxy)-N-[(5R)-2-phenyl-5,6,7,8-tetrahydroquinazolin-5-yl]acetamide
CID 97127538
N-[(5S)-2-phenyl-5,6,7,8-tetrahydroquinazolin-5-yl]pyrazine-2-carboxamide
CID 95384867
2-(2-methoxyphenyl)-N-[(5S)-2-phenyl-5,6,7,8-tetrahydroquinazolin-5-yl]acetamide
CID 25453314
3-(methanesulfonamido)-N-(2-phenyl-5,6,7,8-tetrahydroquinazolin-5-yl)propanamide
CID 72860377
2,5-dimethyl-N-(2-phenyl-5,6,7,8-tetrahydroquinazolin-5-yl)pyrazole-3-carboxamide
CID 56731428
2-(furan-2-yl)-2-oxo-N-(2-phenyl-5,6,7,8-tetrahydroquinazolin-5-yl)acetamide
CID 45251959
(2R)-2-phenyl-N-[(5S)-2-pyridin-4-yl-5,6,7,8-tetrahydroquinazolin-5-yl]propanamide
CID 92582688
(2S)-2-phenyl-N-[(5R)-2-pyridin-4-yl-5,6,7,8-tetrahydroquinazolin-5-yl]propanamide
CID 92582687
N-[(5R)-2-phenyl-5,6,7,8-tetrahydroquinazolin-5-yl]pyrrolidine-1-sulfonamide
CID 97129063

Frequently Asked Questions

What is the IUPAC name of N-[(5S)-2-phenyl-5,6,7,8-tetrahydroquinazolin-5-yl]but-2-ynamide?
The IUPAC name of N-[(5S)-2-phenyl-5,6,7,8-tetrahydroquinazolin-5-yl]but-2-ynamide (CID 26404996) is N-[(5S)-2-phenyl-5,6,7,8-tetrahydroquinazolin-5-yl]but-2-ynamide.
What is the SMILES notation for N-[(5S)-2-phenyl-5,6,7,8-tetrahydroquinazolin-5-yl]but-2-ynamide?
The canonical SMILES for N-[(5S)-2-phenyl-5,6,7,8-tetrahydroquinazolin-5-yl]but-2-ynamide is CC#CC(=O)N[C@H]1CCCc2nc(-c3ccccc3)ncc21.
What is the InChIKey of N-[(5S)-2-phenyl-5,6,7,8-tetrahydroquinazolin-5-yl]but-2-ynamide?
The InChIKey is HWURBZLPGMWRIG-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H17N3O/c1-2-7-17(22)20-15-10-6-11-16-14(15)12-19-18(21-16)13-8-4-3-5-9-13/h3-5,8-9,12,15H,6,10-11H2,1H3,(H,20,22)/t15-/m0/s1.
What are the key properties of N-[(5S)-2-phenyl-5,6,7,8-tetrahydroquinazolin-5-yl]but-2-ynamide?
N-[(5S)-2-phenyl-5,6,7,8-tetrahydroquinazolin-5-yl]but-2-ynamide has a molecular weight of 291.35 g/mol, XLogP of 2.66, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5S)-2-phenyl-5,6,7,8-tetrahydroquinazolin-5-yl]but-2-ynamide is sourced from PubChem (CID 26404996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).