4-[[3-[(4-methoxybenzoyl)amino]-4-methylphenyl]methylamino]quinazoline-8-carboxamide

C25H23N5O3 — CID 66763555

IUPAC4-[[3-[(4-methoxybenzoyl)amino]-4-methylphenyl]methylamino]quinazoline-8-carboxamide
SMILESCOc1ccc(C(=O)Nc2cc(CNc3ncnc4c(C(N)=O)cccc34)ccc2C)cc1
InChIInChI=1S/C25H23N5O3/c1-15-6-7-16(12-21(15)30-25(32)17-8-10-18(33-2)11-9-17)13-27-24-20-5-3-4-19(23(26)31)22(20)28-14-29-24/h3-12,14H,13H2,1-2H3,(H2,26,31)(H,30,32)(H,27,28,29)
InChIKeyLEKLEQSVVRJEHN-UHFFFAOYSA-N
MW441.49 g/mol
LogP3.91
Rot. Bonds7

About 4-[[3-[(4-methoxybenzoyl)amino]-4-methylphenyl]methylamino]quinazoline-8-carboxamide

4-[[3-[(4-methoxybenzoyl)amino]-4-methylphenyl]methylamino]quinazoline-8-carboxamide (PubChem CID 66763555) has the molecular formula C25H23N5O3 and a molecular weight of 441.49 g/mol. Its IUPAC name is 4-[[3-[(4-methoxybenzoyl)amino]-4-methylphenyl]methylamino]quinazoline-8-carboxamide.

Molecular Properties

Compound Name4-[[3-[(4-methoxybenzoyl)amino]-4-methylphenyl]methylamino]quinazoline-8-carboxamide
PubChem CID66763555
Molecular FormulaC25H23N5O3
Molecular Weight441.49 g/mol
Exact Mass441.18
IUPAC Name4-[[3-[(4-methoxybenzoyl)amino]-4-methylphenyl]methylamino]quinazoline-8-carboxamide
SMILESCOc1ccc(C(=O)Nc2cc(CNc3ncnc4c(C(N)=O)cccc34)ccc2C)cc1
InChIInChI=1S/C25H23N5O3/c1-15-6-7-16(12-21(15)30-25(32)17-8-10-18(33-2)11-9-17)13-27-24-20-5-3-4-19(23(26)31)22(20)28-14-29-24/h3-12,14H,13H2,1-2H3,(H2,26,31)(H,30,32)(H,27,28,29)
InChIKeyLEKLEQSVVRJEHN-UHFFFAOYSA-N
XLogP3.91
TPSA119.23 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.49
LogP ≤ 53.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-[(4-methoxybenzoyl)amino]-4-methylphenyl]methylamino]quinazoline-8-carboxamide?
The IUPAC name of 4-[[3-[(4-methoxybenzoyl)amino]-4-methylphenyl]methylamino]quinazoline-8-carboxamide (CID 66763555) is 4-[[3-[(4-methoxybenzoyl)amino]-4-methylphenyl]methylamino]quinazoline-8-carboxamide.
What is the SMILES notation for 4-[[3-[(4-methoxybenzoyl)amino]-4-methylphenyl]methylamino]quinazoline-8-carboxamide?
The canonical SMILES for 4-[[3-[(4-methoxybenzoyl)amino]-4-methylphenyl]methylamino]quinazoline-8-carboxamide is COc1ccc(C(=O)Nc2cc(CNc3ncnc4c(C(N)=O)cccc34)ccc2C)cc1.
What is the InChIKey of 4-[[3-[(4-methoxybenzoyl)amino]-4-methylphenyl]methylamino]quinazoline-8-carboxamide?
The InChIKey is LEKLEQSVVRJEHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N5O3/c1-15-6-7-16(12-21(15)30-25(32)17-8-10-18(33-2)11-9-17)13-27-24-20-5-3-4-19(23(26)31)22(20)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-[(4-methoxybenzoyl)amino]-4-methylphenyl]methylamino]quinazoline-8-carboxamide?
4-[[3-[(4-methoxybenzoyl)amino]-4-methylphenyl]methylamino]quinazoline-8-carboxamide has a molecular weight of 441.49 g/mol, XLogP of 3.91, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[(4-methoxybenzoyl)amino]-4-methylphenyl]methylamino]quinazoline-8-carboxamide is sourced from PubChem (CID 66763555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).