6-amino-7-fluoro-3-(oxolan-3-ylmethyl)-1-propan-2-ylquinazoline-2,4-dione

C16H20FN3O3 — CID 130220639

IUPAC6-amino-7-fluoro-3-(oxolan-3-ylmethyl)-1-propan-2-ylquinazoline-2,4-dione
SMILESCC(C)n1c(=O)n(CC2CCOC2)c(=O)c2cc(N)c(F)cc21
InChIInChI=1S/C16H20FN3O3/c1-9(2)20-14-6-12(17)13(18)5-11(14)15(21)19(16(20)22)7-10-3-4-23-8-10/h5-6,9-10H,3-4,7-8,18H2,1-2H3
InChIKeyCIXTYDQXEDOKJX-UHFFFAOYSA-N
MW321.35 g/mol
LogP1.50
Rot. Bonds3

About 6-amino-7-fluoro-3-(oxolan-3-ylmethyl)-1-propan-2-ylquinazoline-2,4-dione

6-amino-7-fluoro-3-(oxolan-3-ylmethyl)-1-propan-2-ylquinazoline-2,4-dione (PubChem CID 130220639) has the molecular formula C16H20FN3O3 and a molecular weight of 321.35 g/mol. Its IUPAC name is 6-amino-7-fluoro-3-(oxolan-3-ylmethyl)-1-propan-2-ylquinazoline-2,4-dione.

Molecular Properties

Compound Name6-amino-7-fluoro-3-(oxolan-3-ylmethyl)-1-propan-2-ylquinazoline-2,4-dione
PubChem CID130220639
Molecular FormulaC16H20FN3O3
Molecular Weight321.35 g/mol
Exact Mass321.15
IUPAC Name6-amino-7-fluoro-3-(oxolan-3-ylmethyl)-1-propan-2-ylquinazoline-2,4-dione
SMILESCC(C)n1c(=O)n(CC2CCOC2)c(=O)c2cc(N)c(F)cc21
InChIInChI=1S/C16H20FN3O3/c1-9(2)20-14-6-12(17)13(18)5-11(14)15(21)19(16(20)22)7-10-3-4-23-8-10/h5-6,9-10H,3-4,7-8,18H2,1-2H3
InChIKeyCIXTYDQXEDOKJX-UHFFFAOYSA-N
XLogP1.50
TPSA79.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.35
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-amino-3-[(3,3-difluorocyclobutyl)methyl]-7-fluoro-1-propan-2-ylquinazoline-2,4-dione
CID 130220707
tert-butyl N-[7-fluoro-2,4-dioxo-3-(oxolan-3-ylmethyl)-1-propan-2-ylquinazolin-6-yl]carbamate
CID 140808698
5-bromo-6-fluoro-1-(oxolan-3-ylmethyl)benzimidazol-2-amine
CID 66087092
5-bromo-2-(1-chloroethyl)-6-fluoro-1-(oxolan-3-ylmethyl)benzimidazole
CID 66087140
[1-[[3-(cyclopropylmethyl)-7-fluoro-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]carbamoyl]piperidin-3-yl]carbamic acid
CID 130221600
5-chloro-2-(1-chloroethyl)-6-fluoro-1-(oxolan-3-ylmethyl)benzimidazole
CID 66111998
(3S)-N-[3-(cyclopropylmethyl)-7-fluoro-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]-4-[[4-(dimethylamino)benzoyl]amino]oxolane-3-carboxamide
CID 130243196
5-fluoro-3-[[1-[(4-hydroxyoxan-4-yl)methyl]piperidin-4-yl]methyl]-1-propan-2-ylbenzimidazol-2-one
CID 150025514
3-[[(3R)-oxolan-3-yl]methyl]-1H-quinazoline-2,4-dione
CID 94025623
N-[3-(cyclopropylmethyl)-7-fluoro-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]-3-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-oxoethyl]piperidine-1-carboxamide
CID 158128099
2-(1-chloroethyl)-5-fluoro-6-methyl-1-(oxolan-3-ylmethyl)benzimidazole
CID 103593678
5-fluoro-6-methoxy-1-(oxolan-3-ylmethyl)benzimidazol-2-amine
CID 63597894

Frequently Asked Questions

What is the IUPAC name of 6-amino-7-fluoro-3-(oxolan-3-ylmethyl)-1-propan-2-ylquinazoline-2,4-dione?
The IUPAC name of 6-amino-7-fluoro-3-(oxolan-3-ylmethyl)-1-propan-2-ylquinazoline-2,4-dione (CID 130220639) is 6-amino-7-fluoro-3-(oxolan-3-ylmethyl)-1-propan-2-ylquinazoline-2,4-dione.
What is the SMILES notation for 6-amino-7-fluoro-3-(oxolan-3-ylmethyl)-1-propan-2-ylquinazoline-2,4-dione?
The canonical SMILES for 6-amino-7-fluoro-3-(oxolan-3-ylmethyl)-1-propan-2-ylquinazoline-2,4-dione is CC(C)n1c(=O)n(CC2CCOC2)c(=O)c2cc(N)c(F)cc21.
What is the InChIKey of 6-amino-7-fluoro-3-(oxolan-3-ylmethyl)-1-propan-2-ylquinazoline-2,4-dione?
The InChIKey is CIXTYDQXEDOKJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FN3O3/c1-9(2)20-14-6-12(17)13(18)5-11(14)15(21)19(16(20)22)7-10-3-4-23-8-10/h5-6,9-10H,3-4,7-8,18H2,1-2H3.
What are the key properties of 6-amino-7-fluoro-3-(oxolan-3-ylmethyl)-1-propan-2-ylquinazoline-2,4-dione?
6-amino-7-fluoro-3-(oxolan-3-ylmethyl)-1-propan-2-ylquinazoline-2,4-dione has a molecular weight of 321.35 g/mol, XLogP of 1.50, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-7-fluoro-3-(oxolan-3-ylmethyl)-1-propan-2-ylquinazoline-2,4-dione is sourced from PubChem (CID 130220639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).