4-[[3-[(3,4-dimethoxybenzoyl)amino]phenyl]methylamino]quinazoline-8-carboxamide

C25H23N5O4 — CID 66763877

IUPAC4-[[3-[(3,4-dimethoxybenzoyl)amino]phenyl]methylamino]quinazoline-8-carboxamide
SMILESCOc1ccc(C(=O)Nc2cccc(CNc3ncnc4c(C(N)=O)cccc34)c2)cc1OC
InChIInChI=1S/C25H23N5O4/c1-33-20-10-9-16(12-21(20)34-2)25(32)30-17-6-3-5-15(11-17)13-27-24-19-8-4-7-18(23(26)31)22(19)28-14-29-24/h3-12,14H,13H2,1-2H3,(H2,26,31)(H,30,32)(H,27,28,29)
InChIKeyKPFKWRJCTOGYCX-UHFFFAOYSA-N
MW457.49 g/mol
LogP3.61
Rot. Bonds8

About 4-[[3-[(3,4-dimethoxybenzoyl)amino]phenyl]methylamino]quinazoline-8-carboxamide

4-[[3-[(3,4-dimethoxybenzoyl)amino]phenyl]methylamino]quinazoline-8-carboxamide (PubChem CID 66763877) has the molecular formula C25H23N5O4 and a molecular weight of 457.49 g/mol. Its IUPAC name is 4-[[3-[(3,4-dimethoxybenzoyl)amino]phenyl]methylamino]quinazoline-8-carboxamide.

Molecular Properties

Compound Name4-[[3-[(3,4-dimethoxybenzoyl)amino]phenyl]methylamino]quinazoline-8-carboxamide
PubChem CID66763877
Molecular FormulaC25H23N5O4
Molecular Weight457.49 g/mol
Exact Mass457.18
IUPAC Name4-[[3-[(3,4-dimethoxybenzoyl)amino]phenyl]methylamino]quinazoline-8-carboxamide
SMILESCOc1ccc(C(=O)Nc2cccc(CNc3ncnc4c(C(N)=O)cccc34)c2)cc1OC
InChIInChI=1S/C25H23N5O4/c1-33-20-10-9-16(12-21(20)34-2)25(32)30-17-6-3-5-15(11-17)13-27-24-19-8-4-7-18(23(26)31)22(19)28-14-29-24/h3-12,14H,13H2,1-2H3,(H2,26,31)(H,30,32)(H,27,28,29)
InChIKeyKPFKWRJCTOGYCX-UHFFFAOYSA-N
XLogP3.61
TPSA128.46 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.49
LogP ≤ 53.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-[(3,4-dimethoxybenzoyl)amino]phenyl]methylamino]quinazoline-8-carboxamide?
The IUPAC name of 4-[[3-[(3,4-dimethoxybenzoyl)amino]phenyl]methylamino]quinazoline-8-carboxamide (CID 66763877) is 4-[[3-[(3,4-dimethoxybenzoyl)amino]phenyl]methylamino]quinazoline-8-carboxamide.
What is the SMILES notation for 4-[[3-[(3,4-dimethoxybenzoyl)amino]phenyl]methylamino]quinazoline-8-carboxamide?
The canonical SMILES for 4-[[3-[(3,4-dimethoxybenzoyl)amino]phenyl]methylamino]quinazoline-8-carboxamide is COc1ccc(C(=O)Nc2cccc(CNc3ncnc4c(C(N)=O)cccc34)c2)cc1OC.
What is the InChIKey of 4-[[3-[(3,4-dimethoxybenzoyl)amino]phenyl]methylamino]quinazoline-8-carboxamide?
The InChIKey is KPFKWRJCTOGYCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N5O4/c1-33-20-10-9-16(12-21(20)34-2)25(32)30-17-6-3-5-15(11-17)13-27-24-19-8-4-7-18(23(26)31)22(19)28-14-29-24/h3-12,14H,13H2,1-2H3,(H2,26,31)(H,30,32)(H,27,28,29).
What are the key properties of 4-[[3-[(3,4-dimethoxybenzoyl)amino]phenyl]methylamino]quinazoline-8-carboxamide?
4-[[3-[(3,4-dimethoxybenzoyl)amino]phenyl]methylamino]quinazoline-8-carboxamide has a molecular weight of 457.49 g/mol, XLogP of 3.61, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[(3,4-dimethoxybenzoyl)amino]phenyl]methylamino]quinazoline-8-carboxamide is sourced from PubChem (CID 66763877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).