6-(hydroxymethyl)-4-[[3-[(4-methoxybenzoyl)amino]phenyl]methylamino]quinazoline-8-carboxamide

C25H23N5O4 — CID 66763153

IUPAC6-(hydroxymethyl)-4-[[3-[(4-methoxybenzoyl)amino]phenyl]methylamino]quinazoline-8-carboxamide
SMILESCOc1ccc(C(=O)Nc2cccc(CNc3ncnc4c(C(N)=O)cc(CO)cc34)c2)cc1
InChIInChI=1S/C25H23N5O4/c1-34-19-7-5-17(6-8-19)25(33)30-18-4-2-3-15(9-18)12-27-24-21-11-16(13-31)10-20(23(26)32)22(21)28-14-29-24/h2-11,14,31H,12-13H2,1H3,(H2,26,32)(H,30,33)(H,27,28,29)
InChIKeySWYUPOALZWKXQY-UHFFFAOYSA-N
MW457.49 g/mol
LogP3.09
Rot. Bonds8

About 6-(hydroxymethyl)-4-[[3-[(4-methoxybenzoyl)amino]phenyl]methylamino]quinazoline-8-carboxamide

6-(hydroxymethyl)-4-[[3-[(4-methoxybenzoyl)amino]phenyl]methylamino]quinazoline-8-carboxamide (PubChem CID 66763153) has the molecular formula C25H23N5O4 and a molecular weight of 457.49 g/mol. Its IUPAC name is 6-(hydroxymethyl)-4-[[3-[(4-methoxybenzoyl)amino]phenyl]methylamino]quinazoline-8-carboxamide.

Molecular Properties

Compound Name6-(hydroxymethyl)-4-[[3-[(4-methoxybenzoyl)amino]phenyl]methylamino]quinazoline-8-carboxamide
PubChem CID66763153
Molecular FormulaC25H23N5O4
Molecular Weight457.49 g/mol
Exact Mass457.18
IUPAC Name6-(hydroxymethyl)-4-[[3-[(4-methoxybenzoyl)amino]phenyl]methylamino]quinazoline-8-carboxamide
SMILESCOc1ccc(C(=O)Nc2cccc(CNc3ncnc4c(C(N)=O)cc(CO)cc34)c2)cc1
InChIInChI=1S/C25H23N5O4/c1-34-19-7-5-17(6-8-19)25(33)30-18-4-2-3-15(9-18)12-27-24-21-11-16(13-31)10-20(23(26)32)22(21)28-14-29-24/h2-11,14,31H,12-13H2,1H3,(H2,26,32)(H,30,33)(H,27,28,29)
InChIKeySWYUPOALZWKXQY-UHFFFAOYSA-N
XLogP3.09
TPSA139.46 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.49
LogP ≤ 53.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-(hydroxymethyl)-4-[[3-[(4-methoxybenzoyl)amino]phenyl]methylamino]quinazoline-8-carboxamide?
The IUPAC name of 6-(hydroxymethyl)-4-[[3-[(4-methoxybenzoyl)amino]phenyl]methylamino]quinazoline-8-carboxamide (CID 66763153) is 6-(hydroxymethyl)-4-[[3-[(4-methoxybenzoyl)amino]phenyl]methylamino]quinazoline-8-carboxamide.
What is the SMILES notation for 6-(hydroxymethyl)-4-[[3-[(4-methoxybenzoyl)amino]phenyl]methylamino]quinazoline-8-carboxamide?
The canonical SMILES for 6-(hydroxymethyl)-4-[[3-[(4-methoxybenzoyl)amino]phenyl]methylamino]quinazoline-8-carboxamide is COc1ccc(C(=O)Nc2cccc(CNc3ncnc4c(C(N)=O)cc(CO)cc34)c2)cc1.
What is the InChIKey of 6-(hydroxymethyl)-4-[[3-[(4-methoxybenzoyl)amino]phenyl]methylamino]quinazoline-8-carboxamide?
The InChIKey is SWYUPOALZWKXQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N5O4/c1-34-19-7-5-17(6-8-19)25(33)30-18-4-2-3-15(9-18)12-27-24-21-11-16(13-31)10-20(23(26)32)22(21)28-14-29-24/h2-11,14,31H,12-13H2,1H3,(H2,26,32)(H,30,33)(H,27,28,29).
What are the key properties of 6-(hydroxymethyl)-4-[[3-[(4-methoxybenzoyl)amino]phenyl]methylamino]quinazoline-8-carboxamide?
6-(hydroxymethyl)-4-[[3-[(4-methoxybenzoyl)amino]phenyl]methylamino]quinazoline-8-carboxamide has a molecular weight of 457.49 g/mol, XLogP of 3.09, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(hydroxymethyl)-4-[[3-[(4-methoxybenzoyl)amino]phenyl]methylamino]quinazoline-8-carboxamide is sourced from PubChem (CID 66763153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).