4-[[3-[(3-methoxyphenyl)carbamoylamino]phenyl]methylamino]quinazoline-8-carboxamide

C24H22N6O3 — CID 66763712

IUPAC4-[[3-[(3-methoxyphenyl)carbamoylamino]phenyl]methylamino]quinazoline-8-carboxamide
SMILESCOc1cccc(NC(=O)Nc2cccc(CNc3ncnc4c(C(N)=O)cccc34)c2)c1
InChIInChI=1S/C24H22N6O3/c1-33-18-8-3-7-17(12-18)30-24(32)29-16-6-2-5-15(11-16)13-26-23-20-10-4-9-19(22(25)31)21(20)27-14-28-23/h2-12,14H,13H2,1H3,(H2,25,31)(H,26,27,28)(H2,29,30,32)
InChIKeyPBJHKZPUKFVIQR-UHFFFAOYSA-N
MW442.48 g/mol
LogP3.99
Rot. Bonds7

About 4-[[3-[(3-methoxyphenyl)carbamoylamino]phenyl]methylamino]quinazoline-8-carboxamide

4-[[3-[(3-methoxyphenyl)carbamoylamino]phenyl]methylamino]quinazoline-8-carboxamide (PubChem CID 66763712) has the molecular formula C24H22N6O3 and a molecular weight of 442.48 g/mol. Its IUPAC name is 4-[[3-[(3-methoxyphenyl)carbamoylamino]phenyl]methylamino]quinazoline-8-carboxamide.

Molecular Properties

Compound Name4-[[3-[(3-methoxyphenyl)carbamoylamino]phenyl]methylamino]quinazoline-8-carboxamide
PubChem CID66763712
Molecular FormulaC24H22N6O3
Molecular Weight442.48 g/mol
Exact Mass442.18
IUPAC Name4-[[3-[(3-methoxyphenyl)carbamoylamino]phenyl]methylamino]quinazoline-8-carboxamide
SMILESCOc1cccc(NC(=O)Nc2cccc(CNc3ncnc4c(C(N)=O)cccc34)c2)c1
InChIInChI=1S/C24H22N6O3/c1-33-18-8-3-7-17(12-18)30-24(32)29-16-6-2-5-15(11-16)13-26-23-20-10-4-9-19(22(25)31)21(20)27-14-28-23/h2-12,14H,13H2,1H3,(H2,25,31)(H,26,27,28)(H2,29,30,32)
InChIKeyPBJHKZPUKFVIQR-UHFFFAOYSA-N
XLogP3.99
TPSA131.26 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.48
LogP ≤ 53.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-[(3-methoxyphenyl)carbamoylamino]phenyl]methylamino]quinazoline-8-carboxamide?
The IUPAC name of 4-[[3-[(3-methoxyphenyl)carbamoylamino]phenyl]methylamino]quinazoline-8-carboxamide (CID 66763712) is 4-[[3-[(3-methoxyphenyl)carbamoylamino]phenyl]methylamino]quinazoline-8-carboxamide.
What is the SMILES notation for 4-[[3-[(3-methoxyphenyl)carbamoylamino]phenyl]methylamino]quinazoline-8-carboxamide?
The canonical SMILES for 4-[[3-[(3-methoxyphenyl)carbamoylamino]phenyl]methylamino]quinazoline-8-carboxamide is COc1cccc(NC(=O)Nc2cccc(CNc3ncnc4c(C(N)=O)cccc34)c2)c1.
What is the InChIKey of 4-[[3-[(3-methoxyphenyl)carbamoylamino]phenyl]methylamino]quinazoline-8-carboxamide?
The InChIKey is PBJHKZPUKFVIQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N6O3/c1-33-18-8-3-7-17(12-18)30-24(32)29-16-6-2-5-15(11-16)13-26-23-20-10-4-9-19(22(25)31)21(20)27-14-28-23/h2-12,14H,13H2,1H3,(H2,25,31)(H,26,27,28)(H2,29,30,32).
What are the key properties of 4-[[3-[(3-methoxyphenyl)carbamoylamino]phenyl]methylamino]quinazoline-8-carboxamide?
4-[[3-[(3-methoxyphenyl)carbamoylamino]phenyl]methylamino]quinazoline-8-carboxamide has a molecular weight of 442.48 g/mol, XLogP of 3.99, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[(3-methoxyphenyl)carbamoylamino]phenyl]methylamino]quinazoline-8-carboxamide is sourced from PubChem (CID 66763712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).