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

C25H22ClN5O5 — CID 139556615

IUPAC1-[5-chloro-3-[3-[(2-methoxyphenyl)carbamoylamino]phenyl]-4-oxoquinazolin-2-yl]ethylcarbamic acid
SMILESCOc1ccccc1NC(=O)Nc1cccc(-n2c(C(C)NC(=O)O)nc3cccc(Cl)c3c2=O)c1
InChIInChI=1S/C25H22ClN5O5/c1-14(27-25(34)35)22-29-19-11-6-9-17(26)21(19)23(32)31(22)16-8-5-7-15(13-16)28-24(33)30-18-10-3-4-12-20(18)36-2/h3-14,27H,1-2H3,(H,34,35)(H2,28,30,33)
InChIKeyYUWMKMAKPORHSH-UHFFFAOYSA-N
MW507.93 g/mol
LogP5.02
Rot. Bonds6

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

1-[5-chloro-3-[3-[(2-methoxyphenyl)carbamoylamino]phenyl]-4-oxoquinazolin-2-yl]ethylcarbamic acid (PubChem CID 139556615) has the molecular formula C25H22ClN5O5 and a molecular weight of 507.93 g/mol. Its IUPAC name is 1-[5-chloro-3-[3-[(2-methoxyphenyl)carbamoylamino]phenyl]-4-oxoquinazolin-2-yl]ethylcarbamic acid.

Molecular Properties

Compound Name1-[5-chloro-3-[3-[(2-methoxyphenyl)carbamoylamino]phenyl]-4-oxoquinazolin-2-yl]ethylcarbamic acid
PubChem CID139556615
Molecular FormulaC25H22ClN5O5
Molecular Weight507.93 g/mol
Exact Mass507.13
IUPAC Name1-[5-chloro-3-[3-[(2-methoxyphenyl)carbamoylamino]phenyl]-4-oxoquinazolin-2-yl]ethylcarbamic acid
SMILESCOc1ccccc1NC(=O)Nc1cccc(-n2c(C(C)NC(=O)O)nc3cccc(Cl)c3c2=O)c1
InChIInChI=1S/C25H22ClN5O5/c1-14(27-25(34)35)22-29-19-11-6-9-17(26)21(19)23(32)31(22)16-8-5-7-15(13-16)28-24(33)30-18-10-3-4-12-20(18)36-2/h3-14,27H,1-2H3,(H,34,35)(H2,28,30,33)
InChIKeyYUWMKMAKPORHSH-UHFFFAOYSA-N
XLogP5.02
TPSA134.58 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.93
LogP ≤ 55.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

1-[3-[2-(1-aminoethyl)-5-chloro-4-oxoquinazolin-3-yl]phenyl]-3-(2-methoxyphenyl)urea
CID 118571493
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-(2-chlorophenyl)urea
CID 118571354
1-[5-chloro-3-[3-(3-hydroxypropylcarbamoylamino)phenyl]-4-oxoquinazolin-2-yl]ethylcarbamic acid
CID 139556655
1-[5-chloro-3-(4-fluoro-3-methoxyphenyl)-4-oxoquinazolin-2-yl]ethylcarbamic acid
CID 90235723
1-(5-methoxy-4-oxo-3-phenylquinazolin-2-yl)ethylcarbamic acid
CID 90232864
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-methoxy-2-methylphenyl)-4-oxoquinazolin-2-yl]ethylcarbamic acid
CID 90233105
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
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 3-[[3-[5-chloro-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-oxoquinazolin-3-yl]phenyl]carbamoylamino]propanoate
CID 118571563

Frequently Asked Questions

What is the IUPAC name of 1-[5-chloro-3-[3-[(2-methoxyphenyl)carbamoylamino]phenyl]-4-oxoquinazolin-2-yl]ethylcarbamic acid?
The IUPAC name of 1-[5-chloro-3-[3-[(2-methoxyphenyl)carbamoylamino]phenyl]-4-oxoquinazolin-2-yl]ethylcarbamic acid (CID 139556615) is 1-[5-chloro-3-[3-[(2-methoxyphenyl)carbamoylamino]phenyl]-4-oxoquinazolin-2-yl]ethylcarbamic acid.
What is the SMILES notation for 1-[5-chloro-3-[3-[(2-methoxyphenyl)carbamoylamino]phenyl]-4-oxoquinazolin-2-yl]ethylcarbamic acid?
The canonical SMILES for 1-[5-chloro-3-[3-[(2-methoxyphenyl)carbamoylamino]phenyl]-4-oxoquinazolin-2-yl]ethylcarbamic acid is COc1ccccc1NC(=O)Nc1cccc(-n2c(C(C)NC(=O)O)nc3cccc(Cl)c3c2=O)c1.
What is the InChIKey of 1-[5-chloro-3-[3-[(2-methoxyphenyl)carbamoylamino]phenyl]-4-oxoquinazolin-2-yl]ethylcarbamic acid?
The InChIKey is YUWMKMAKPORHSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClN5O5/c1-14(27-25(34)35)22-29-19-11-6-9-17(26)21(19)23(32)31(22)16-8-5-7-15(13-16)28-24(33)30-18-10-3-4-12-20(18)36-2/h3-14,27H,1-2H3,(H,34,35)(H2,28,30,33).
What are the key properties of 1-[5-chloro-3-[3-[(2-methoxyphenyl)carbamoylamino]phenyl]-4-oxoquinazolin-2-yl]ethylcarbamic acid?
1-[5-chloro-3-[3-[(2-methoxyphenyl)carbamoylamino]phenyl]-4-oxoquinazolin-2-yl]ethylcarbamic acid has a molecular weight of 507.93 g/mol, XLogP of 5.02, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-chloro-3-[3-[(2-methoxyphenyl)carbamoylamino]phenyl]-4-oxoquinazolin-2-yl]ethylcarbamic acid is sourced from PubChem (CID 139556615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).