1-[3-[2-(1-aminoethyl)-8-fluoro-4-oxoquinazolin-3-yl]phenyl]-3-(3-hydroxypropyl)urea

C20H22FN5O3 — CID 118571784

IUPAC1-[3-[2-(1-aminoethyl)-8-fluoro-4-oxoquinazolin-3-yl]phenyl]-3-(3-hydroxypropyl)urea
SMILESCC(N)c1nc2c(F)cccc2c(=O)n1-c1cccc(NC(=O)NCCCO)c1
InChIInChI=1S/C20H22FN5O3/c1-12(22)18-25-17-15(7-3-8-16(17)21)19(28)26(18)14-6-2-5-13(11-14)24-20(29)23-9-4-10-27/h2-3,5-8,11-12,27H,4,9-10,22H2,1H3,(H2,23,24,29)
InChIKeyGNFSBOCCIPGTQR-UHFFFAOYSA-N
MW399.43 g/mol
LogP2.05
Rot. Bonds6

About 1-[3-[2-(1-aminoethyl)-8-fluoro-4-oxoquinazolin-3-yl]phenyl]-3-(3-hydroxypropyl)urea

1-[3-[2-(1-aminoethyl)-8-fluoro-4-oxoquinazolin-3-yl]phenyl]-3-(3-hydroxypropyl)urea (PubChem CID 118571784) has the molecular formula C20H22FN5O3 and a molecular weight of 399.43 g/mol. Its IUPAC name is 1-[3-[2-(1-aminoethyl)-8-fluoro-4-oxoquinazolin-3-yl]phenyl]-3-(3-hydroxypropyl)urea.

Molecular Properties

Compound Name1-[3-[2-(1-aminoethyl)-8-fluoro-4-oxoquinazolin-3-yl]phenyl]-3-(3-hydroxypropyl)urea
PubChem CID118571784
Molecular FormulaC20H22FN5O3
Molecular Weight399.43 g/mol
Exact Mass399.17
IUPAC Name1-[3-[2-(1-aminoethyl)-8-fluoro-4-oxoquinazolin-3-yl]phenyl]-3-(3-hydroxypropyl)urea
SMILESCC(N)c1nc2c(F)cccc2c(=O)n1-c1cccc(NC(=O)NCCCO)c1
InChIInChI=1S/C20H22FN5O3/c1-12(22)18-25-17-15(7-3-8-16(17)21)19(28)26(18)14-6-2-5-13(11-14)24-20(29)23-9-4-10-27/h2-3,5-8,11-12,27H,4,9-10,22H2,1H3,(H2,23,24,29)
InChIKeyGNFSBOCCIPGTQR-UHFFFAOYSA-N
XLogP2.05
TPSA122.27 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.43
LogP ≤ 52.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl-[(1S)-1-[8-fluoro-3-[3-(3-hydroxypropylcarbamoylamino)phenyl]-4-oxoquinazolin-2-yl]ethyl]carbamic acid
CID 118571662
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
1-[3-[2-(1-aminoethyl)-5,8-difluoro-4-oxoquinazolin-3-yl]phenyl]-3-ethylurea
CID 118571313
1-[5-chloro-8-fluoro-3-[3-(3-hydroxypropylcarbamoylamino)phenyl]-4-oxoquinazolin-2-yl]ethylcarbamic acid
CID 139556694
2-[(1S)-1-aminoethyl]-8-fluoro-3-phenylquinazolin-4-one
CID 90233110
tert-butyl-[1-[5,8-dichloro-3-[3-(3-hydroxypropylcarbamoylamino)phenyl]-4-oxoquinazolin-2-yl]ethyl]carbamic acid
CID 118571830
1-[5-chloro-3-[3-(3-hydroxypropylcarbamoylamino)phenyl]-4-oxoquinazolin-2-yl]ethylcarbamic acid
CID 139556655
2-[(1S)-1-aminoethyl]-3-(3-chlorophenyl)-8-methylquinazolin-4-one
CID 90235858
2-[(1S)-1-aminoethyl]-3-(3,5-difluorophenyl)-8-iodoquinazolin-4-one
CID 90235932
1-[3-[2-(1-aminoethyl)-5-chloro-4-oxoquinazolin-3-yl]phenyl]-3-(2-chlorophenyl)urea
CID 118571354
1-(3-hydroxypropyl)-3-(3-methylsulfanylphenyl)urea
CID 110890355
tert-butyl-[(1S)-1-(8-fluoro-4-oxo-3-phenylquinazolin-2-yl)ethyl]carbamic acid
CID 118276359

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-(1-aminoethyl)-8-fluoro-4-oxoquinazolin-3-yl]phenyl]-3-(3-hydroxypropyl)urea?
The IUPAC name of 1-[3-[2-(1-aminoethyl)-8-fluoro-4-oxoquinazolin-3-yl]phenyl]-3-(3-hydroxypropyl)urea (CID 118571784) is 1-[3-[2-(1-aminoethyl)-8-fluoro-4-oxoquinazolin-3-yl]phenyl]-3-(3-hydroxypropyl)urea.
What is the SMILES notation for 1-[3-[2-(1-aminoethyl)-8-fluoro-4-oxoquinazolin-3-yl]phenyl]-3-(3-hydroxypropyl)urea?
The canonical SMILES for 1-[3-[2-(1-aminoethyl)-8-fluoro-4-oxoquinazolin-3-yl]phenyl]-3-(3-hydroxypropyl)urea is CC(N)c1nc2c(F)cccc2c(=O)n1-c1cccc(NC(=O)NCCCO)c1.
What is the InChIKey of 1-[3-[2-(1-aminoethyl)-8-fluoro-4-oxoquinazolin-3-yl]phenyl]-3-(3-hydroxypropyl)urea?
The InChIKey is GNFSBOCCIPGTQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN5O3/c1-12(22)18-25-17-15(7-3-8-16(17)21)19(28)26(18)14-6-2-5-13(11-14)24-20(29)23-9-4-10-27/h2-3,5-8,11-12,27H,4,9-10,22H2,1H3,(H2,23,24,29).
What are the key properties of 1-[3-[2-(1-aminoethyl)-8-fluoro-4-oxoquinazolin-3-yl]phenyl]-3-(3-hydroxypropyl)urea?
1-[3-[2-(1-aminoethyl)-8-fluoro-4-oxoquinazolin-3-yl]phenyl]-3-(3-hydroxypropyl)urea has a molecular weight of 399.43 g/mol, XLogP of 2.05, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-(1-aminoethyl)-8-fluoro-4-oxoquinazolin-3-yl]phenyl]-3-(3-hydroxypropyl)urea is sourced from PubChem (CID 118571784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).