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

C21H22ClN5O5 — CID 139556655

IUPAC1-[5-chloro-3-[3-(3-hydroxypropylcarbamoylamino)phenyl]-4-oxoquinazolin-2-yl]ethylcarbamic acid
SMILESCC(NC(=O)O)c1nc2cccc(Cl)c2c(=O)n1-c1cccc(NC(=O)NCCCO)c1
InChIInChI=1S/C21H22ClN5O5/c1-12(24-21(31)32)18-26-16-8-3-7-15(22)17(16)19(29)27(18)14-6-2-5-13(11-14)25-20(30)23-9-4-10-28/h2-3,5-8,11-12,24,28H,4,9-10H2,1H3,(H,31,32)(H2,23,25,30)
InChIKeyRBRHFAXPSKNMJU-UHFFFAOYSA-N
MW459.89 g/mol
LogP2.87
Rot. Bonds7

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

1-[5-chloro-3-[3-(3-hydroxypropylcarbamoylamino)phenyl]-4-oxoquinazolin-2-yl]ethylcarbamic acid (PubChem CID 139556655) has the molecular formula C21H22ClN5O5 and a molecular weight of 459.89 g/mol. Its IUPAC name is 1-[5-chloro-3-[3-(3-hydroxypropylcarbamoylamino)phenyl]-4-oxoquinazolin-2-yl]ethylcarbamic acid.

Molecular Properties

Compound Name1-[5-chloro-3-[3-(3-hydroxypropylcarbamoylamino)phenyl]-4-oxoquinazolin-2-yl]ethylcarbamic acid
PubChem CID139556655
Molecular FormulaC21H22ClN5O5
Molecular Weight459.89 g/mol
Exact Mass459.13
IUPAC Name1-[5-chloro-3-[3-(3-hydroxypropylcarbamoylamino)phenyl]-4-oxoquinazolin-2-yl]ethylcarbamic acid
SMILESCC(NC(=O)O)c1nc2cccc(Cl)c2c(=O)n1-c1cccc(NC(=O)NCCCO)c1
InChIInChI=1S/C21H22ClN5O5/c1-12(24-21(31)32)18-26-16-8-3-7-15(22)17(16)19(29)27(18)14-6-2-5-13(11-14)25-20(30)23-9-4-10-28/h2-3,5-8,11-12,24,28H,4,9-10H2,1H3,(H,31,32)(H2,23,25,30)
InChIKeyRBRHFAXPSKNMJU-UHFFFAOYSA-N
XLogP2.87
TPSA145.58 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.89
LogP ≤ 52.87
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-8-fluoro-3-[3-(3-hydroxypropylcarbamoylamino)phenyl]-4-oxoquinazolin-2-yl]ethylcarbamic acid
CID 139556694
1-[5-chloro-3-[3-[(2-methoxyphenyl)carbamoylamino]phenyl]-4-oxoquinazolin-2-yl]ethylcarbamic acid
CID 139556615
tert-butyl 3-[[3-[5-chloro-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-oxoquinazolin-3-yl]phenyl]carbamoylamino]propanoate
CID 118571563
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
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)-5-chloro-4-oxoquinazolin-3-yl]phenyl]-3-(2-chlorophenyl)urea
CID 118571354
[(1S)-1-[3-(5-amino-3-pyridinyl)-5-chloro-4-oxoquinazolin-2-yl]ethyl]carbamic acid
CID 141422293
1-[5-chloro-3-(2,5-dimethylphenyl)-4-oxoquinazolin-2-yl]ethylcarbamic acid
CID 90234958
1-[3-[5-chloro-4-oxo-2-[1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]quinazolin-3-yl]phenyl]-3-ethylurea
CID 118571317
1-[5-chloro-3-(4-fluoro-3-methoxyphenyl)-4-oxoquinazolin-2-yl]ethylcarbamic acid
CID 90235723
2-[[3-[5-chloro-2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-oxoquinazolin-3-yl]phenyl]carbamoylamino]benzenesulfonic acid
CID 118571556
[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-3-[3-(3-hydroxypropylcarbamoylamino)phenyl]-4-oxoquinazolin-2-yl]ethylcarbamic acid?
The IUPAC name of 1-[5-chloro-3-[3-(3-hydroxypropylcarbamoylamino)phenyl]-4-oxoquinazolin-2-yl]ethylcarbamic acid (CID 139556655) is 1-[5-chloro-3-[3-(3-hydroxypropylcarbamoylamino)phenyl]-4-oxoquinazolin-2-yl]ethylcarbamic acid.
What is the SMILES notation for 1-[5-chloro-3-[3-(3-hydroxypropylcarbamoylamino)phenyl]-4-oxoquinazolin-2-yl]ethylcarbamic acid?
The canonical SMILES for 1-[5-chloro-3-[3-(3-hydroxypropylcarbamoylamino)phenyl]-4-oxoquinazolin-2-yl]ethylcarbamic acid is CC(NC(=O)O)c1nc2cccc(Cl)c2c(=O)n1-c1cccc(NC(=O)NCCCO)c1.
What is the InChIKey of 1-[5-chloro-3-[3-(3-hydroxypropylcarbamoylamino)phenyl]-4-oxoquinazolin-2-yl]ethylcarbamic acid?
The InChIKey is RBRHFAXPSKNMJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN5O5/c1-12(24-21(31)32)18-26-16-8-3-7-15(22)17(16)19(29)27(18)14-6-2-5-13(11-14)25-20(30)23-9-4-10-28/h2-3,5-8,11-12,24,28H,4,9-10H2,1H3,(H,31,32)(H2,23,25,30).
What are the key properties of 1-[5-chloro-3-[3-(3-hydroxypropylcarbamoylamino)phenyl]-4-oxoquinazolin-2-yl]ethylcarbamic acid?
1-[5-chloro-3-[3-(3-hydroxypropylcarbamoylamino)phenyl]-4-oxoquinazolin-2-yl]ethylcarbamic acid has a molecular weight of 459.89 g/mol, XLogP of 2.87, 7 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-chloro-3-[3-(3-hydroxypropylcarbamoylamino)phenyl]-4-oxoquinazolin-2-yl]ethylcarbamic acid is sourced from PubChem (CID 139556655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).