1-[5-chloro-8-fluoro-3-[3-(3-hydroxypropylcarbamoylamino)phenyl]-4-oxoquinazolin-2-yl]ethylcarbamic acid

C21H21ClFN5O5 — CID 139556694

IUPAC1-[5-chloro-8-fluoro-3-[3-(3-hydroxypropylcarbamoylamino)phenyl]-4-oxoquinazolin-2-yl]ethylcarbamic acid
SMILESCC(NC(=O)O)c1nc2c(F)ccc(Cl)c2c(=O)n1-c1cccc(NC(=O)NCCCO)c1
InChIInChI=1S/C21H21ClFN5O5/c1-11(25-21(32)33)18-27-17-15(23)7-6-14(22)16(17)19(30)28(18)13-5-2-4-12(10-13)26-20(31)24-8-3-9-29/h2,4-7,10-11,25,29H,3,8-9H2,1H3,(H,32,33)(H2,24,26,31)
InChIKeyMFIHANLWHHOQGE-UHFFFAOYSA-N
MW477.88 g/mol
LogP3.01
Rot. Bonds7

About 1-[5-chloro-8-fluoro-3-[3-(3-hydroxypropylcarbamoylamino)phenyl]-4-oxoquinazolin-2-yl]ethylcarbamic acid

1-[5-chloro-8-fluoro-3-[3-(3-hydroxypropylcarbamoylamino)phenyl]-4-oxoquinazolin-2-yl]ethylcarbamic acid (PubChem CID 139556694) has the molecular formula C21H21ClFN5O5 and a molecular weight of 477.88 g/mol. Its IUPAC name is 1-[5-chloro-8-fluoro-3-[3-(3-hydroxypropylcarbamoylamino)phenyl]-4-oxoquinazolin-2-yl]ethylcarbamic acid.

Molecular Properties

Compound Name1-[5-chloro-8-fluoro-3-[3-(3-hydroxypropylcarbamoylamino)phenyl]-4-oxoquinazolin-2-yl]ethylcarbamic acid
PubChem CID139556694
Molecular FormulaC21H21ClFN5O5
Molecular Weight477.88 g/mol
Exact Mass477.12
IUPAC Name1-[5-chloro-8-fluoro-3-[3-(3-hydroxypropylcarbamoylamino)phenyl]-4-oxoquinazolin-2-yl]ethylcarbamic acid
SMILESCC(NC(=O)O)c1nc2c(F)ccc(Cl)c2c(=O)n1-c1cccc(NC(=O)NCCCO)c1
InChIInChI=1S/C21H21ClFN5O5/c1-11(25-21(32)33)18-27-17-15(23)7-6-14(22)16(17)19(30)28(18)13-5-2-4-12(10-13)26-20(31)24-8-3-9-29/h2,4-7,10-11,25,29H,3,8-9H2,1H3,(H,32,33)(H2,24,26,31)
InChIKeyMFIHANLWHHOQGE-UHFFFAOYSA-N
XLogP3.01
TPSA145.58 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.88
LogP ≤ 53.01
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[5-chloro-3-[3-(3-hydroxypropylcarbamoylamino)phenyl]-4-oxoquinazolin-2-yl]ethylcarbamic acid
CID 139556655
tert-butyl-[1-[5,8-dichloro-3-[3-(3-hydroxypropylcarbamoylamino)phenyl]-4-oxoquinazolin-2-yl]ethyl]carbamic acid
CID 118571830
1-[3-[2-(1-aminoethyl)-8-fluoro-4-oxoquinazolin-3-yl]phenyl]-3-(3-hydroxypropyl)urea
CID 118571784
tert-butyl-[(1S)-1-[8-fluoro-3-[3-(3-hydroxypropylcarbamoylamino)phenyl]-4-oxoquinazolin-2-yl]ethyl]carbamic acid
CID 118571662
1-[3-[2-(1-aminoethyl)-5,8-difluoro-4-oxoquinazolin-3-yl]phenyl]-3-ethylurea
CID 118571313
1-[3-[2-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-8-fluoro-4-oxoquinazolin-3-yl]phenyl]-3-(3-hydroxypropyl)urea
CID 118571871
tert-butyl 3-[[3-[5-chloro-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-oxoquinazolin-3-yl]phenyl]carbamoylamino]propanoate
CID 118571563
1-[5-chloro-3-[3-[(2-methoxyphenyl)carbamoylamino]phenyl]-4-oxoquinazolin-2-yl]ethylcarbamic acid
CID 139556615
1-[5-chloro-3-(4-fluoro-3-methoxyphenyl)-4-oxoquinazolin-2-yl]ethylcarbamic acid
CID 90235723
1-[3-[2-[1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-5-chloro-4-oxoquinazolin-3-yl]phenyl]-3-(2-hydroxyethyl)urea
CID 118571594
1-[3-[2-(1-aminoethyl)-5-chloro-4-oxoquinazolin-3-yl]phenyl]-3-(2-chlorophenyl)urea
CID 118571354
[1-[5-chloro-3-(3-fluorophenyl)-4-oxoquinazolin-2-yl]-3-methylbutyl]carbamic acid
CID 90235469

Frequently Asked Questions

What is the IUPAC name of 1-[5-chloro-8-fluoro-3-[3-(3-hydroxypropylcarbamoylamino)phenyl]-4-oxoquinazolin-2-yl]ethylcarbamic acid?
The IUPAC name of 1-[5-chloro-8-fluoro-3-[3-(3-hydroxypropylcarbamoylamino)phenyl]-4-oxoquinazolin-2-yl]ethylcarbamic acid (CID 139556694) is 1-[5-chloro-8-fluoro-3-[3-(3-hydroxypropylcarbamoylamino)phenyl]-4-oxoquinazolin-2-yl]ethylcarbamic acid.
What is the SMILES notation for 1-[5-chloro-8-fluoro-3-[3-(3-hydroxypropylcarbamoylamino)phenyl]-4-oxoquinazolin-2-yl]ethylcarbamic acid?
The canonical SMILES for 1-[5-chloro-8-fluoro-3-[3-(3-hydroxypropylcarbamoylamino)phenyl]-4-oxoquinazolin-2-yl]ethylcarbamic acid is CC(NC(=O)O)c1nc2c(F)ccc(Cl)c2c(=O)n1-c1cccc(NC(=O)NCCCO)c1.
What is the InChIKey of 1-[5-chloro-8-fluoro-3-[3-(3-hydroxypropylcarbamoylamino)phenyl]-4-oxoquinazolin-2-yl]ethylcarbamic acid?
The InChIKey is MFIHANLWHHOQGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClFN5O5/c1-11(25-21(32)33)18-27-17-15(23)7-6-14(22)16(17)19(30)28(18)13-5-2-4-12(10-13)26-20(31)24-8-3-9-29/h2,4-7,10-11,25,29H,3,8-9H2,1H3,(H,32,33)(H2,24,26,31).
What are the key properties of 1-[5-chloro-8-fluoro-3-[3-(3-hydroxypropylcarbamoylamino)phenyl]-4-oxoquinazolin-2-yl]ethylcarbamic acid?
1-[5-chloro-8-fluoro-3-[3-(3-hydroxypropylcarbamoylamino)phenyl]-4-oxoquinazolin-2-yl]ethylcarbamic acid has a molecular weight of 477.88 g/mol, XLogP of 3.01, 7 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-chloro-8-fluoro-3-[3-(3-hydroxypropylcarbamoylamino)phenyl]-4-oxoquinazolin-2-yl]ethylcarbamic acid is sourced from PubChem (CID 139556694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).