methyl 2-[[3-[(quinazolin-4-ylamino)methyl]phenyl]carbamoylamino]benzoate

C24H21N5O3 — CID 127039797

IUPACmethyl 2-[[3-[(quinazolin-4-ylamino)methyl]phenyl]carbamoylamino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)Nc1cccc(CNc2ncnc3ccccc23)c1
InChIInChI=1S/C24H21N5O3/c1-32-23(30)19-10-3-5-12-21(19)29-24(31)28-17-8-6-7-16(13-17)14-25-22-18-9-2-4-11-20(18)26-15-27-22/h2-13,15H,14H2,1H3,(H,25,26,27)(H2,28,29,31)
InChIKeyMAKIWKJNOJHTRP-UHFFFAOYSA-N
MW427.46 g/mol
LogP4.67
Rot. Bonds6

About methyl 2-[[3-[(quinazolin-4-ylamino)methyl]phenyl]carbamoylamino]benzoate

methyl 2-[[3-[(quinazolin-4-ylamino)methyl]phenyl]carbamoylamino]benzoate (PubChem CID 127039797) has the molecular formula C24H21N5O3 and a molecular weight of 427.46 g/mol. Its IUPAC name is methyl 2-[[3-[(quinazolin-4-ylamino)methyl]phenyl]carbamoylamino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[3-[(quinazolin-4-ylamino)methyl]phenyl]carbamoylamino]benzoate
PubChem CID127039797
Molecular FormulaC24H21N5O3
Molecular Weight427.46 g/mol
Exact Mass427.16
IUPAC Namemethyl 2-[[3-[(quinazolin-4-ylamino)methyl]phenyl]carbamoylamino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)Nc1cccc(CNc2ncnc3ccccc23)c1
InChIInChI=1S/C24H21N5O3/c1-32-23(30)19-10-3-5-12-21(19)29-24(31)28-17-8-6-7-16(13-17)14-25-22-18-9-2-4-11-20(18)26-15-27-22/h2-13,15H,14H2,1H3,(H,25,26,27)(H2,28,29,31)
InChIKeyMAKIWKJNOJHTRP-UHFFFAOYSA-N
XLogP4.67
TPSA105.24 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.46
LogP ≤ 54.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-[(quinazolin-4-ylamino)methyl]phenyl]carbamoylamino]benzoate?
The IUPAC name of methyl 2-[[3-[(quinazolin-4-ylamino)methyl]phenyl]carbamoylamino]benzoate (CID 127039797) is methyl 2-[[3-[(quinazolin-4-ylamino)methyl]phenyl]carbamoylamino]benzoate.
What is the SMILES notation for methyl 2-[[3-[(quinazolin-4-ylamino)methyl]phenyl]carbamoylamino]benzoate?
The canonical SMILES for methyl 2-[[3-[(quinazolin-4-ylamino)methyl]phenyl]carbamoylamino]benzoate is COC(=O)c1ccccc1NC(=O)Nc1cccc(CNc2ncnc3ccccc23)c1.
What is the InChIKey of methyl 2-[[3-[(quinazolin-4-ylamino)methyl]phenyl]carbamoylamino]benzoate?
The InChIKey is MAKIWKJNOJHTRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N5O3/c1-32-23(30)19-10-3-5-12-21(19)29-24(31)28-17-8-6-7-16(13-17)14-25-22-18-9-2-4-11-20(18)26-15-27-22/h2-13,15H,14H2,1H3,(H,25,26,27)(H2,28,29,31).
What are the key properties of methyl 2-[[3-[(quinazolin-4-ylamino)methyl]phenyl]carbamoylamino]benzoate?
methyl 2-[[3-[(quinazolin-4-ylamino)methyl]phenyl]carbamoylamino]benzoate has a molecular weight of 427.46 g/mol, XLogP of 4.67, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[3-[(quinazolin-4-ylamino)methyl]phenyl]carbamoylamino]benzoate is sourced from PubChem (CID 127039797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).