[2-(2,5-difluorophenyl)pyrrolidin-1-yl]-(2-methyl-5,6,7,8-tetrahydroquinazolin-6-yl)methanone

C20H21F2N3O — CID 166282587

IUPAC[2-(2,5-difluorophenyl)pyrrolidin-1-yl]-(2-methyl-5,6,7,8-tetrahydroquinazolin-6-yl)methanone
SMILESCc1ncc2c(n1)CCC(C(=O)N1CCCC1c1cc(F)ccc1F)C2
InChIInChI=1S/C20H21F2N3O/c1-12-23-11-14-9-13(4-7-18(14)24-12)20(26)25-8-2-3-19(25)16-10-15(21)5-6-17(16)22/h5-6,10-11,13,19H,2-4,7-9H2,1H3
InChIKeyVHWRYDZTDVNYGI-UHFFFAOYSA-N
MW357.40 g/mol
LogP3.53
Rot. Bonds2

About [2-(2,5-difluorophenyl)pyrrolidin-1-yl]-(2-methyl-5,6,7,8-tetrahydroquinazolin-6-yl)methanone

[2-(2,5-difluorophenyl)pyrrolidin-1-yl]-(2-methyl-5,6,7,8-tetrahydroquinazolin-6-yl)methanone (PubChem CID 166282587) has the molecular formula C20H21F2N3O and a molecular weight of 357.40 g/mol. Its IUPAC name is [2-(2,5-difluorophenyl)pyrrolidin-1-yl]-(2-methyl-5,6,7,8-tetrahydroquinazolin-6-yl)methanone.

Molecular Properties

Compound Name[2-(2,5-difluorophenyl)pyrrolidin-1-yl]-(2-methyl-5,6,7,8-tetrahydroquinazolin-6-yl)methanone
PubChem CID166282587
Molecular FormulaC20H21F2N3O
Molecular Weight357.40 g/mol
Exact Mass357.17
IUPAC Name[2-(2,5-difluorophenyl)pyrrolidin-1-yl]-(2-methyl-5,6,7,8-tetrahydroquinazolin-6-yl)methanone
SMILESCc1ncc2c(n1)CCC(C(=O)N1CCCC1c1cc(F)ccc1F)C2
InChIInChI=1S/C20H21F2N3O/c1-12-23-11-14-9-13(4-7-18(14)24-12)20(26)25-8-2-3-19(25)16-10-15(21)5-6-17(16)22/h5-6,10-11,13,19H,2-4,7-9H2,1H3
InChIKeyVHWRYDZTDVNYGI-UHFFFAOYSA-N
XLogP3.53
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.40
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [2-(2,5-difluorophenyl)pyrrolidin-1-yl]-(2-methyl-5,6,7,8-tetrahydroquinazolin-6-yl)methanone?
The IUPAC name of [2-(2,5-difluorophenyl)pyrrolidin-1-yl]-(2-methyl-5,6,7,8-tetrahydroquinazolin-6-yl)methanone (CID 166282587) is [2-(2,5-difluorophenyl)pyrrolidin-1-yl]-(2-methyl-5,6,7,8-tetrahydroquinazolin-6-yl)methanone.
What is the SMILES notation for [2-(2,5-difluorophenyl)pyrrolidin-1-yl]-(2-methyl-5,6,7,8-tetrahydroquinazolin-6-yl)methanone?
The canonical SMILES for [2-(2,5-difluorophenyl)pyrrolidin-1-yl]-(2-methyl-5,6,7,8-tetrahydroquinazolin-6-yl)methanone is Cc1ncc2c(n1)CCC(C(=O)N1CCCC1c1cc(F)ccc1F)C2.
What is the InChIKey of [2-(2,5-difluorophenyl)pyrrolidin-1-yl]-(2-methyl-5,6,7,8-tetrahydroquinazolin-6-yl)methanone?
The InChIKey is VHWRYDZTDVNYGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F2N3O/c1-12-23-11-14-9-13(4-7-18(14)24-12)20(26)25-8-2-3-19(25)16-10-15(21)5-6-17(16)22/h5-6,10-11,13,19H,2-4,7-9H2,1H3.
What are the key properties of [2-(2,5-difluorophenyl)pyrrolidin-1-yl]-(2-methyl-5,6,7,8-tetrahydroquinazolin-6-yl)methanone?
[2-(2,5-difluorophenyl)pyrrolidin-1-yl]-(2-methyl-5,6,7,8-tetrahydroquinazolin-6-yl)methanone has a molecular weight of 357.40 g/mol, XLogP of 3.53, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-difluorophenyl)pyrrolidin-1-yl]-(2-methyl-5,6,7,8-tetrahydroquinazolin-6-yl)methanone is sourced from PubChem (CID 166282587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).