4-[7-(cyclopropylmethylamino)-6-fluoro-2,4-dioxo-1-pentan-3-ylquinazolin-3-yl]butanoic acid

C21H28FN3O4 — CID 59311297

IUPAC4-[7-(cyclopropylmethylamino)-6-fluoro-2,4-dioxo-1-pentan-3-ylquinazolin-3-yl]butanoic acid
SMILESCCC(CC)n1c(=O)n(CCCC(=O)O)c(=O)c2cc(F)c(NCC3CC3)cc21
InChIInChI=1S/C21H28FN3O4/c1-3-14(4-2)25-18-11-17(23-12-13-7-8-13)16(22)10-15(18)20(28)24(21(25)29)9-5-6-19(26)27/h10-11,13-14,23H,3-9,12H2,1-2H3,(H,26,27)
InChIKeyMTPCYOKNINMLRN-UHFFFAOYSA-N
MW405.47 g/mol
LogP3.35
Rot. Bonds10

About 4-[7-(cyclopropylmethylamino)-6-fluoro-2,4-dioxo-1-pentan-3-ylquinazolin-3-yl]butanoic acid

4-[7-(cyclopropylmethylamino)-6-fluoro-2,4-dioxo-1-pentan-3-ylquinazolin-3-yl]butanoic acid (PubChem CID 59311297) has the molecular formula C21H28FN3O4 and a molecular weight of 405.47 g/mol. Its IUPAC name is 4-[7-(cyclopropylmethylamino)-6-fluoro-2,4-dioxo-1-pentan-3-ylquinazolin-3-yl]butanoic acid.

Molecular Properties

Compound Name4-[7-(cyclopropylmethylamino)-6-fluoro-2,4-dioxo-1-pentan-3-ylquinazolin-3-yl]butanoic acid
PubChem CID59311297
Molecular FormulaC21H28FN3O4
Molecular Weight405.47 g/mol
Exact Mass405.21
IUPAC Name4-[7-(cyclopropylmethylamino)-6-fluoro-2,4-dioxo-1-pentan-3-ylquinazolin-3-yl]butanoic acid
SMILESCCC(CC)n1c(=O)n(CCCC(=O)O)c(=O)c2cc(F)c(NCC3CC3)cc21
InChIInChI=1S/C21H28FN3O4/c1-3-14(4-2)25-18-11-17(23-12-13-7-8-13)16(22)10-15(18)20(28)24(21(25)29)9-5-6-19(26)27/h10-11,13-14,23H,3-9,12H2,1-2H3,(H,26,27)
InChIKeyMTPCYOKNINMLRN-UHFFFAOYSA-N
XLogP3.35
TPSA93.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.47
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[7-(cyclopropylmethylamino)-6-fluoro-2,4-dioxo-1-pentan-3-ylquinazolin-3-yl]butanoic acid with MolForge

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Launch Full Analysis

Related Compounds

ethyl 2-[1-cyclopentyl-7-(cyclopropylmethylamino)-6-fluoro-2,4-dioxoquinazolin-3-yl]acetate
CID 59311286
2-[7-(cyclohexylamino)-6-fluoro-2,4-dioxo-1-propan-2-ylquinazolin-3-yl]acetic acid
CID 59311327
4-[7-(cyclohexylamino)-6-fluoro-2,4-dioxo-1-propan-2-ylquinazolin-3-yl]oxybutanoic acid
CID 59311084
ethyl 2-[[2-[1-cyclopentyl-7-(cyclopropylmethylamino)-6-fluoro-2,4-dioxoquinazolin-3-yl]acetyl]-methylamino]acetate
CID 59311248
3-acetyl-1-cyclopentyl-7-(cyclopropylmethylamino)-6-fluoroquinolin-4-one
CID 143677029
5-(cyclopropylmethylamino)-2,4-difluorobenzoic acid
CID 43737180
(E)-4-[7-(cyclohexylamino)-6-fluoro-2,4-dioxo-1-propan-2-ylquinazolin-3-yl]but-2-enoic acid
CID 59311010
7-(cyclohexylamino)-1-cyclopentyl-6-fluoro-3-(4-hydroxybutyl)quinazoline-2,4-dione
CID 59311303
4-[[2-amino-4-(cyclopropylmethylamino)-5-fluorobenzoyl]amino]butanoic acid
CID 89119380
4-[4-[2-(cyclopropylmethylamino)phenyl]-2,6-difluorophenoxy]butanoic acid
CID 87055314
[7-(cyclohexylamino)-6-fluoro-2,4-dioxo-1-propan-2-ylquinazolin-3-yl]carbamic acid
CID 68588182
4-[7-(cyclohexylamino)-1-cyclopentyl-6-fluoro-2,4-dioxoquinazolin-3-yl]-N-(oxan-2-yloxy)butanamide
CID 59311151

Frequently Asked Questions

What is the IUPAC name of 4-[7-(cyclopropylmethylamino)-6-fluoro-2,4-dioxo-1-pentan-3-ylquinazolin-3-yl]butanoic acid?
The IUPAC name of 4-[7-(cyclopropylmethylamino)-6-fluoro-2,4-dioxo-1-pentan-3-ylquinazolin-3-yl]butanoic acid (CID 59311297) is 4-[7-(cyclopropylmethylamino)-6-fluoro-2,4-dioxo-1-pentan-3-ylquinazolin-3-yl]butanoic acid.
What is the SMILES notation for 4-[7-(cyclopropylmethylamino)-6-fluoro-2,4-dioxo-1-pentan-3-ylquinazolin-3-yl]butanoic acid?
The canonical SMILES for 4-[7-(cyclopropylmethylamino)-6-fluoro-2,4-dioxo-1-pentan-3-ylquinazolin-3-yl]butanoic acid is CCC(CC)n1c(=O)n(CCCC(=O)O)c(=O)c2cc(F)c(NCC3CC3)cc21.
What is the InChIKey of 4-[7-(cyclopropylmethylamino)-6-fluoro-2,4-dioxo-1-pentan-3-ylquinazolin-3-yl]butanoic acid?
The InChIKey is MTPCYOKNINMLRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28FN3O4/c1-3-14(4-2)25-18-11-17(23-12-13-7-8-13)16(22)10-15(18)20(28)24(21(25)29)9-5-6-19(26)27/h10-11,13-14,23H,3-9,12H2,1-2H3,(H,26,27).
What are the key properties of 4-[7-(cyclopropylmethylamino)-6-fluoro-2,4-dioxo-1-pentan-3-ylquinazolin-3-yl]butanoic acid?
4-[7-(cyclopropylmethylamino)-6-fluoro-2,4-dioxo-1-pentan-3-ylquinazolin-3-yl]butanoic acid has a molecular weight of 405.47 g/mol, XLogP of 3.35, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-(cyclopropylmethylamino)-6-fluoro-2,4-dioxo-1-pentan-3-ylquinazolin-3-yl]butanoic acid is sourced from PubChem (CID 59311297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).