1-[3-[2-(1-aminoethyl)-5,8-difluoro-4-oxoquinazolin-3-yl]phenyl]-3-ethylurea

C19H19F2N5O2 — CID 118571313

IUPAC1-[3-[2-(1-aminoethyl)-5,8-difluoro-4-oxoquinazolin-3-yl]phenyl]-3-ethylurea
SMILESCCNC(=O)Nc1cccc(-n2c(C(C)N)nc3c(F)ccc(F)c3c2=O)c1
InChIInChI=1S/C19H19F2N5O2/c1-3-23-19(28)24-11-5-4-6-12(9-11)26-17(10(2)22)25-16-14(21)8-7-13(20)15(16)18(26)27/h4-10H,3,22H2,1-2H3,(H2,23,24,28)
InChIKeyLKMWTXIAFBPQIO-UHFFFAOYSA-N
MW387.39 g/mol
LogP2.83
Rot. Bonds4

About 1-[3-[2-(1-aminoethyl)-5,8-difluoro-4-oxoquinazolin-3-yl]phenyl]-3-ethylurea

1-[3-[2-(1-aminoethyl)-5,8-difluoro-4-oxoquinazolin-3-yl]phenyl]-3-ethylurea (PubChem CID 118571313) has the molecular formula C19H19F2N5O2 and a molecular weight of 387.39 g/mol. Its IUPAC name is 1-[3-[2-(1-aminoethyl)-5,8-difluoro-4-oxoquinazolin-3-yl]phenyl]-3-ethylurea.

Molecular Properties

Compound Name1-[3-[2-(1-aminoethyl)-5,8-difluoro-4-oxoquinazolin-3-yl]phenyl]-3-ethylurea
PubChem CID118571313
Molecular FormulaC19H19F2N5O2
Molecular Weight387.39 g/mol
Exact Mass387.15
IUPAC Name1-[3-[2-(1-aminoethyl)-5,8-difluoro-4-oxoquinazolin-3-yl]phenyl]-3-ethylurea
SMILESCCNC(=O)Nc1cccc(-n2c(C(C)N)nc3c(F)ccc(F)c3c2=O)c1
InChIInChI=1S/C19H19F2N5O2/c1-3-23-19(28)24-11-5-4-6-12(9-11)26-17(10(2)22)25-16-14(21)8-7-13(20)15(16)18(26)27/h4-10H,3,22H2,1-2H3,(H2,23,24,28)
InChIKeyLKMWTXIAFBPQIO-UHFFFAOYSA-N
XLogP2.83
TPSA102.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.39
LogP ≤ 52.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-[3-[2-(1-aminoethyl)-8-fluoro-4-oxoquinazolin-3-yl]phenyl]-3-(3-hydroxypropyl)urea
CID 118571784
3-[2-(1-aminoethyl)-5,8-difluoro-4-oxoquinazolin-3-yl]benzonitrile
CID 90235841
1-[5-chloro-8-fluoro-3-[3-(3-hydroxypropylcarbamoylamino)phenyl]-4-oxoquinazolin-2-yl]ethylcarbamic acid
CID 139556694
1-[3-[2-(1-aminoethyl)-5-chloro-4-oxoquinazolin-3-yl]phenyl]-3-(2-chlorophenyl)urea
CID 118571354
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
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-chloro-4-oxoquinazolin-3-yl]phenyl]-3-(2-methoxyphenyl)urea
CID 118571493
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
2-[(1S)-1-aminoethyl]-3-(3,5-difluorophenyl)-8-fluoro-5-methylquinazolin-4-one
CID 90234981
2-(1-aminoethyl)-3-[3-(difluoromethyl)phenyl]-5-fluoroquinazolin-4-one
CID 90235829
2-[(1S)-1-aminoethyl]-8-fluoro-3-phenylquinazolin-4-one
CID 90233110
1-[3-[2-(1-aminoethyl)-5-chloro-4-oxoquinazolin-3-yl]phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea
CID 118571215

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-(1-aminoethyl)-5,8-difluoro-4-oxoquinazolin-3-yl]phenyl]-3-ethylurea?
The IUPAC name of 1-[3-[2-(1-aminoethyl)-5,8-difluoro-4-oxoquinazolin-3-yl]phenyl]-3-ethylurea (CID 118571313) is 1-[3-[2-(1-aminoethyl)-5,8-difluoro-4-oxoquinazolin-3-yl]phenyl]-3-ethylurea.
What is the SMILES notation for 1-[3-[2-(1-aminoethyl)-5,8-difluoro-4-oxoquinazolin-3-yl]phenyl]-3-ethylurea?
The canonical SMILES for 1-[3-[2-(1-aminoethyl)-5,8-difluoro-4-oxoquinazolin-3-yl]phenyl]-3-ethylurea is CCNC(=O)Nc1cccc(-n2c(C(C)N)nc3c(F)ccc(F)c3c2=O)c1.
What is the InChIKey of 1-[3-[2-(1-aminoethyl)-5,8-difluoro-4-oxoquinazolin-3-yl]phenyl]-3-ethylurea?
The InChIKey is LKMWTXIAFBPQIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F2N5O2/c1-3-23-19(28)24-11-5-4-6-12(9-11)26-17(10(2)22)25-16-14(21)8-7-13(20)15(16)18(26)27/h4-10H,3,22H2,1-2H3,(H2,23,24,28).
What are the key properties of 1-[3-[2-(1-aminoethyl)-5,8-difluoro-4-oxoquinazolin-3-yl]phenyl]-3-ethylurea?
1-[3-[2-(1-aminoethyl)-5,8-difluoro-4-oxoquinazolin-3-yl]phenyl]-3-ethylurea has a molecular weight of 387.39 g/mol, XLogP of 2.83, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-(1-aminoethyl)-5,8-difluoro-4-oxoquinazolin-3-yl]phenyl]-3-ethylurea is sourced from PubChem (CID 118571313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).