1-[3-[2-(1-aminoethyl)-5-chloro-4-oxoquinazolin-3-yl]phenyl]-3-(2-methoxyphenyl)urea

C24H22ClN5O3 — CID 118571493

IUPAC1-[3-[2-(1-aminoethyl)-5-chloro-4-oxoquinazolin-3-yl]phenyl]-3-(2-methoxyphenyl)urea
SMILESCOc1ccccc1NC(=O)Nc1cccc(-n2c(C(C)N)nc3cccc(Cl)c3c2=O)c1
InChIInChI=1S/C24H22ClN5O3/c1-14(26)22-28-19-11-6-9-17(25)21(19)23(31)30(22)16-8-5-7-15(13-16)27-24(32)29-18-10-3-4-12-20(18)33-2/h3-14H,26H2,1-2H3,(H2,27,29,32)
InChIKeyUBDAXMDKVAYMMT-UHFFFAOYSA-N
MW463.93 g/mol
LogP4.71
Rot. Bonds5

About 1-[3-[2-(1-aminoethyl)-5-chloro-4-oxoquinazolin-3-yl]phenyl]-3-(2-methoxyphenyl)urea

1-[3-[2-(1-aminoethyl)-5-chloro-4-oxoquinazolin-3-yl]phenyl]-3-(2-methoxyphenyl)urea (PubChem CID 118571493) has the molecular formula C24H22ClN5O3 and a molecular weight of 463.93 g/mol. Its IUPAC name is 1-[3-[2-(1-aminoethyl)-5-chloro-4-oxoquinazolin-3-yl]phenyl]-3-(2-methoxyphenyl)urea.

Molecular Properties

Compound Name1-[3-[2-(1-aminoethyl)-5-chloro-4-oxoquinazolin-3-yl]phenyl]-3-(2-methoxyphenyl)urea
PubChem CID118571493
Molecular FormulaC24H22ClN5O3
Molecular Weight463.93 g/mol
Exact Mass463.14
IUPAC Name1-[3-[2-(1-aminoethyl)-5-chloro-4-oxoquinazolin-3-yl]phenyl]-3-(2-methoxyphenyl)urea
SMILESCOc1ccccc1NC(=O)Nc1cccc(-n2c(C(C)N)nc3cccc(Cl)c3c2=O)c1
InChIInChI=1S/C24H22ClN5O3/c1-14(26)22-28-19-11-6-9-17(25)21(19)23(31)30(22)16-8-5-7-15(13-16)27-24(32)29-18-10-3-4-12-20(18)33-2/h3-14H,26H2,1-2H3,(H2,27,29,32)
InChIKeyUBDAXMDKVAYMMT-UHFFFAOYSA-N
XLogP4.71
TPSA111.27 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.93
LogP ≤ 54.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

1-[3-[2-(1-aminoethyl)-5-chloro-4-oxoquinazolin-3-yl]phenyl]-3-(2-chlorophenyl)urea
CID 118571354
1-[5-chloro-3-[3-[(2-methoxyphenyl)carbamoylamino]phenyl]-4-oxoquinazolin-2-yl]ethylcarbamic acid
CID 139556615
tert-butyl-[(1S)-1-[5-chloro-3-[3-[(2-methoxyphenyl)carbamoylamino]phenyl]-4-oxoquinazolin-2-yl]ethyl]carbamic acid
CID 118571838
1-[3-[2-(1-aminoethyl)-5-chloro-4-oxoquinazolin-3-yl]phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea
CID 118571215
2-[[3-[5-chloro-2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-oxoquinazolin-3-yl]phenyl]carbamoylamino]benzenesulfonic acid
CID 118571556
1-[3-[2-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-5-chloro-4-oxoquinazolin-3-yl]phenyl]-3-(2-chlorophenyl)urea
CID 102593962
tert-butyl-[1-[5-chloro-4-oxo-3-[3-[[2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]quinazolin-2-yl]ethyl]carbamic acid
CID 118571553
tert-butyl-[(1S)-1-[5-chloro-3-[3-[(2-methylsulfonylphenyl)carbamoylamino]phenyl]-4-oxoquinazolin-2-yl]ethyl]carbamic acid
CID 118571574
2-[(1S)-1-aminoethyl]-5-chloro-3-[3-(difluoromethyl)phenyl]quinazolin-4-one
CID 90234520
1-[5-chloro-3-[3-(3-hydroxypropylcarbamoylamino)phenyl]-4-oxoquinazolin-2-yl]ethylcarbamic acid
CID 139556655
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-[(1S)-1-[(6-amino-5-methylpyrimidin-4-yl)amino]ethyl]-5-chloro-4-oxoquinazolin-3-yl]phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea
CID 139566408

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-(1-aminoethyl)-5-chloro-4-oxoquinazolin-3-yl]phenyl]-3-(2-methoxyphenyl)urea?
The IUPAC name of 1-[3-[2-(1-aminoethyl)-5-chloro-4-oxoquinazolin-3-yl]phenyl]-3-(2-methoxyphenyl)urea (CID 118571493) is 1-[3-[2-(1-aminoethyl)-5-chloro-4-oxoquinazolin-3-yl]phenyl]-3-(2-methoxyphenyl)urea.
What is the SMILES notation for 1-[3-[2-(1-aminoethyl)-5-chloro-4-oxoquinazolin-3-yl]phenyl]-3-(2-methoxyphenyl)urea?
The canonical SMILES for 1-[3-[2-(1-aminoethyl)-5-chloro-4-oxoquinazolin-3-yl]phenyl]-3-(2-methoxyphenyl)urea is COc1ccccc1NC(=O)Nc1cccc(-n2c(C(C)N)nc3cccc(Cl)c3c2=O)c1.
What is the InChIKey of 1-[3-[2-(1-aminoethyl)-5-chloro-4-oxoquinazolin-3-yl]phenyl]-3-(2-methoxyphenyl)urea?
The InChIKey is UBDAXMDKVAYMMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClN5O3/c1-14(26)22-28-19-11-6-9-17(25)21(19)23(31)30(22)16-8-5-7-15(13-16)27-24(32)29-18-10-3-4-12-20(18)33-2/h3-14H,26H2,1-2H3,(H2,27,29,32).
What are the key properties of 1-[3-[2-(1-aminoethyl)-5-chloro-4-oxoquinazolin-3-yl]phenyl]-3-(2-methoxyphenyl)urea?
1-[3-[2-(1-aminoethyl)-5-chloro-4-oxoquinazolin-3-yl]phenyl]-3-(2-methoxyphenyl)urea has a molecular weight of 463.93 g/mol, XLogP of 4.71, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-(1-aminoethyl)-5-chloro-4-oxoquinazolin-3-yl]phenyl]-3-(2-methoxyphenyl)urea is sourced from PubChem (CID 118571493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).