3-(2,6-difluorophenyl)-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-hydroxy-2-oxo-1H-quinazoline-4-carboxamide

C22H24F2N4O3 — CID 4047739

IUPAC3-(2,6-difluorophenyl)-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-hydroxy-2-oxo-1H-quinazoline-4-carboxamide
SMILESCCN1CCCC1CNC(=O)C1(O)c2ccccc2NC(=O)N1c1c(F)cccc1F
InChIInChI=1S/C22H24F2N4O3/c1-2-27-12-6-7-14(27)13-25-20(29)22(31)15-8-3-4-11-18(15)26-21(30)28(22)19-16(23)9-5-10-17(19)24/h3-5,8-11,14,31H,2,6-7,12-13H2,1H3,(H,25,29)(H,26,30)
InChIKeyHUSYJKPYFMYEPF-UHFFFAOYSA-N
MW430.46 g/mol
LogP2.76
Rot. Bonds5

About 3-(2,6-difluorophenyl)-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-hydroxy-2-oxo-1H-quinazoline-4-carboxamide

3-(2,6-difluorophenyl)-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-hydroxy-2-oxo-1H-quinazoline-4-carboxamide (PubChem CID 4047739) has the molecular formula C22H24F2N4O3 and a molecular weight of 430.46 g/mol. Its IUPAC name is 3-(2,6-difluorophenyl)-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-hydroxy-2-oxo-1H-quinazoline-4-carboxamide.

Molecular Properties

Compound Name3-(2,6-difluorophenyl)-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-hydroxy-2-oxo-1H-quinazoline-4-carboxamide
PubChem CID4047739
Molecular FormulaC22H24F2N4O3
Molecular Weight430.46 g/mol
Exact Mass430.18
IUPAC Name3-(2,6-difluorophenyl)-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-hydroxy-2-oxo-1H-quinazoline-4-carboxamide
SMILESCCN1CCCC1CNC(=O)C1(O)c2ccccc2NC(=O)N1c1c(F)cccc1F
InChIInChI=1S/C22H24F2N4O3/c1-2-27-12-6-7-14(27)13-25-20(29)22(31)15-8-3-4-11-18(15)26-21(30)28(22)19-16(23)9-5-10-17(19)24/h3-5,8-11,14,31H,2,6-7,12-13H2,1H3,(H,25,29)(H,26,30)
InChIKeyHUSYJKPYFMYEPF-UHFFFAOYSA-N
XLogP2.76
TPSA84.91 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.46
LogP ≤ 52.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(2,6-difluorophenyl)-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-hydroxy-2-oxo-1H-quinazoline-4-carboxamide?
The IUPAC name of 3-(2,6-difluorophenyl)-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-hydroxy-2-oxo-1H-quinazoline-4-carboxamide (CID 4047739) is 3-(2,6-difluorophenyl)-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-hydroxy-2-oxo-1H-quinazoline-4-carboxamide.
What is the SMILES notation for 3-(2,6-difluorophenyl)-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-hydroxy-2-oxo-1H-quinazoline-4-carboxamide?
The canonical SMILES for 3-(2,6-difluorophenyl)-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-hydroxy-2-oxo-1H-quinazoline-4-carboxamide is CCN1CCCC1CNC(=O)C1(O)c2ccccc2NC(=O)N1c1c(F)cccc1F.
What is the InChIKey of 3-(2,6-difluorophenyl)-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-hydroxy-2-oxo-1H-quinazoline-4-carboxamide?
The InChIKey is HUSYJKPYFMYEPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F2N4O3/c1-2-27-12-6-7-14(27)13-25-20(29)22(31)15-8-3-4-11-18(15)26-21(30)28(22)19-16(23)9-5-10-17(19)24/h3-5,8-11,14,31H,2,6-7,12-13H2,1H3,(H,25,29)(H,26,30).
What are the key properties of 3-(2,6-difluorophenyl)-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-hydroxy-2-oxo-1H-quinazoline-4-carboxamide?
3-(2,6-difluorophenyl)-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-hydroxy-2-oxo-1H-quinazoline-4-carboxamide has a molecular weight of 430.46 g/mol, XLogP of 2.76, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-difluorophenyl)-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-hydroxy-2-oxo-1H-quinazoline-4-carboxamide is sourced from PubChem (CID 4047739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).