3-methyl-6-[3-[(1S)-1-pyrrolidin-1-ylethyl]phenyl]-1,4-dihydroquinazolin-2-one

C21H25N3O — CID 125437544

IUPAC3-methyl-6-[3-[(1S)-1-pyrrolidin-1-ylethyl]phenyl]-1,4-dihydroquinazolin-2-one
SMILESC[C@@H](c1cccc(-c2ccc3c(c2)CN(C)C(=O)N3)c1)N1CCCC1
InChIInChI=1S/C21H25N3O/c1-15(24-10-3-4-11-24)16-6-5-7-17(12-16)18-8-9-20-19(13-18)14-23(2)21(25)22-20/h5-9,12-13,15H,3-4,10-11,14H2,1-2H3,(H,22,25)/t15-/m0/s1
InChIKeyCPWSTSPHMWNPRA-HNNXBMFYSA-N
MW335.45 g/mol
LogP4.49
Rot. Bonds3

About 3-methyl-6-[3-[(1S)-1-pyrrolidin-1-ylethyl]phenyl]-1,4-dihydroquinazolin-2-one

3-methyl-6-[3-[(1S)-1-pyrrolidin-1-ylethyl]phenyl]-1,4-dihydroquinazolin-2-one (PubChem CID 125437544) has the molecular formula C21H25N3O and a molecular weight of 335.45 g/mol. Its IUPAC name is 3-methyl-6-[3-[(1S)-1-pyrrolidin-1-ylethyl]phenyl]-1,4-dihydroquinazolin-2-one.

Molecular Properties

Compound Name3-methyl-6-[3-[(1S)-1-pyrrolidin-1-ylethyl]phenyl]-1,4-dihydroquinazolin-2-one
PubChem CID125437544
Molecular FormulaC21H25N3O
Molecular Weight335.45 g/mol
Exact Mass335.20
IUPAC Name3-methyl-6-[3-[(1S)-1-pyrrolidin-1-ylethyl]phenyl]-1,4-dihydroquinazolin-2-one
SMILESC[C@@H](c1cccc(-c2ccc3c(c2)CN(C)C(=O)N3)c1)N1CCCC1
InChIInChI=1S/C21H25N3O/c1-15(24-10-3-4-11-24)16-6-5-7-17(12-16)18-8-9-20-19(13-18)14-23(2)21(25)22-20/h5-9,12-13,15H,3-4,10-11,14H2,1-2H3,(H,22,25)/t15-/m0/s1
InChIKeyCPWSTSPHMWNPRA-HNNXBMFYSA-N
XLogP4.49
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-methyl-6-(4-propan-2-ylphenyl)-1,4-dihydroquinazolin-2-one
CID 155179364
3-methyl-6-(4-methylphenyl)-1,4-dihydroquinazolin-2-one
CID 138535555
6-[3-[(1R)-1-pyrrolidin-1-ylethyl]phenyl]-1H-quinazoline-2,4-dione
CID 95120206
formic acid;5-[3-(1-pyrrolidin-1-ylethyl)phenyl]-1H-pyridin-2-one
CID 154907704
6-(1-hydroxyethyl)-3-methyl-1,4-dihydroquinazolin-2-one
CID 82009258
6-[chloro-(3-chlorophenyl)methyl]-3-methyl-1,4-dihydroquinazolin-2-one
CID 82010181
piperidin-1-yl-[4-[3-[(1R)-1-pyrrolidin-1-ylethyl]phenyl]phenyl]methanone
CID 97438053
3-methyl-6-[1-(methylamino)ethyl]-1,4-dihydroquinazolin-2-one
CID 82009574
1,3,6-trimethyl-5-[3-[(1S)-1-pyrrolidin-1-ylethyl]phenyl]pyrimidine-2,4-dione
CID 95120369
2-(methylamino)-5-[3-[(1R)-1-pyrrolidin-1-ylethyl]phenyl]benzoic acid
CID 95213267
methyl 4-[3-[(1S)-1-pyrrolidin-1-ylethyl]phenyl]-1H-pyrrole-2-carboxylate
CID 95220274
3-methyl-6-nitro-1,4-dihydroquinazolin-2-one
CID 57415942

Frequently Asked Questions

What is the IUPAC name of 3-methyl-6-[3-[(1S)-1-pyrrolidin-1-ylethyl]phenyl]-1,4-dihydroquinazolin-2-one?
The IUPAC name of 3-methyl-6-[3-[(1S)-1-pyrrolidin-1-ylethyl]phenyl]-1,4-dihydroquinazolin-2-one (CID 125437544) is 3-methyl-6-[3-[(1S)-1-pyrrolidin-1-ylethyl]phenyl]-1,4-dihydroquinazolin-2-one.
What is the SMILES notation for 3-methyl-6-[3-[(1S)-1-pyrrolidin-1-ylethyl]phenyl]-1,4-dihydroquinazolin-2-one?
The canonical SMILES for 3-methyl-6-[3-[(1S)-1-pyrrolidin-1-ylethyl]phenyl]-1,4-dihydroquinazolin-2-one is C[C@@H](c1cccc(-c2ccc3c(c2)CN(C)C(=O)N3)c1)N1CCCC1.
What is the InChIKey of 3-methyl-6-[3-[(1S)-1-pyrrolidin-1-ylethyl]phenyl]-1,4-dihydroquinazolin-2-one?
The InChIKey is CPWSTSPHMWNPRA-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H25N3O/c1-15(24-10-3-4-11-24)16-6-5-7-17(12-16)18-8-9-20-19(13-18)14-23(2)21(25)22-20/h5-9,12-13,15H,3-4,10-11,14H2,1-2H3,(H,22,25)/t15-/m0/s1.
What are the key properties of 3-methyl-6-[3-[(1S)-1-pyrrolidin-1-ylethyl]phenyl]-1,4-dihydroquinazolin-2-one?
3-methyl-6-[3-[(1S)-1-pyrrolidin-1-ylethyl]phenyl]-1,4-dihydroquinazolin-2-one has a molecular weight of 335.45 g/mol, XLogP of 4.49, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-6-[3-[(1S)-1-pyrrolidin-1-ylethyl]phenyl]-1,4-dihydroquinazolin-2-one is sourced from PubChem (CID 125437544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).