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

C24H21N5O3 — CID 66762042

IUPAC4-[[3-[[4-(hydroxymethyl)benzoyl]amino]phenyl]methylamino]quinazoline-8-carboxamide
SMILESNC(=O)c1cccc2c(NCc3cccc(NC(=O)c4ccc(CO)cc4)c3)ncnc12
InChIInChI=1S/C24H21N5O3/c25-22(31)19-5-2-6-20-21(19)27-14-28-23(20)26-12-16-3-1-4-18(11-16)29-24(32)17-9-7-15(13-30)8-10-17/h1-11,14,30H,12-13H2,(H2,25,31)(H,29,32)(H,26,27,28)
InChIKeyXWKILAVPLLWQTA-UHFFFAOYSA-N
MW427.46 g/mol
LogP3.09
Rot. Bonds7

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

4-[[3-[[4-(hydroxymethyl)benzoyl]amino]phenyl]methylamino]quinazoline-8-carboxamide (PubChem CID 66762042) has the molecular formula C24H21N5O3 and a molecular weight of 427.46 g/mol. Its IUPAC name is 4-[[3-[[4-(hydroxymethyl)benzoyl]amino]phenyl]methylamino]quinazoline-8-carboxamide.

Molecular Properties

Compound Name4-[[3-[[4-(hydroxymethyl)benzoyl]amino]phenyl]methylamino]quinazoline-8-carboxamide
PubChem CID66762042
Molecular FormulaC24H21N5O3
Molecular Weight427.46 g/mol
Exact Mass427.16
IUPAC Name4-[[3-[[4-(hydroxymethyl)benzoyl]amino]phenyl]methylamino]quinazoline-8-carboxamide
SMILESNC(=O)c1cccc2c(NCc3cccc(NC(=O)c4ccc(CO)cc4)c3)ncnc12
InChIInChI=1S/C24H21N5O3/c25-22(31)19-5-2-6-20-21(19)27-14-28-23(20)26-12-16-3-1-4-18(11-16)29-24(32)17-9-7-15(13-30)8-10-17/h1-11,14,30H,12-13H2,(H2,25,31)(H,29,32)(H,26,27,28)
InChIKeyXWKILAVPLLWQTA-UHFFFAOYSA-N
XLogP3.09
TPSA130.23 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.46
LogP ≤ 53.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

4-[[3-[[4-(1H-imidazol-2-yl)benzoyl]amino]phenyl]methylamino]quinazoline-8-carboxamide
CID 66763542
4-[[3-[(4-morpholin-4-ylbenzoyl)amino]phenyl]methylamino]quinazoline-8-carboxamide
CID 66763033
4-[[3-[[3-(3-methoxypropoxy)benzoyl]amino]phenyl]methylamino]quinazoline-8-carboxamide
CID 66763383
4-[[3-[[2-(2-methoxyethoxy)benzoyl]amino]phenyl]methylamino]quinazoline-8-carboxamide
CID 66763633
CID 89044301
CID 89044301
tert-butyl N-[3-[[3-[[(8-carbamoylquinazolin-4-yl)amino]methyl]phenyl]carbamoyl]phenyl]-N-methylcarbamate
CID 66762340
4-[(3-chlorophenyl)methylamino]quinazoline-8-carboxamide
CID 66763665
4-[[3-[(4-methoxybenzoyl)amino]-4-methylphenyl]methylamino]quinazoline-8-carboxamide
CID 66763555
4-[[3-[(4-morpholin-4-ylbenzoyl)amino]phenyl]methylamino]quinazoline-8-carboxylic acid
CID 140638692
4-[[3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]phenyl]methylamino]quinazoline-8-carboxylic acid
CID 140638542
4-[[3-[[4-[3-(dimethylamino)propoxy]benzoyl]amino]phenyl]methylamino]quinazoline-8-carboxylic acid
CID 140638634
4-[[3-(trifluoromethyl)phenyl]methylamino]quinazoline-8-carboxamide
CID 66762390

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[[4-(hydroxymethyl)benzoyl]amino]phenyl]methylamino]quinazoline-8-carboxamide?
The IUPAC name of 4-[[3-[[4-(hydroxymethyl)benzoyl]amino]phenyl]methylamino]quinazoline-8-carboxamide (CID 66762042) is 4-[[3-[[4-(hydroxymethyl)benzoyl]amino]phenyl]methylamino]quinazoline-8-carboxamide.
What is the SMILES notation for 4-[[3-[[4-(hydroxymethyl)benzoyl]amino]phenyl]methylamino]quinazoline-8-carboxamide?
The canonical SMILES for 4-[[3-[[4-(hydroxymethyl)benzoyl]amino]phenyl]methylamino]quinazoline-8-carboxamide is NC(=O)c1cccc2c(NCc3cccc(NC(=O)c4ccc(CO)cc4)c3)ncnc12.
What is the InChIKey of 4-[[3-[[4-(hydroxymethyl)benzoyl]amino]phenyl]methylamino]quinazoline-8-carboxamide?
The InChIKey is XWKILAVPLLWQTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N5O3/c25-22(31)19-5-2-6-20-21(19)27-14-28-23(20)26-12-16-3-1-4-18(11-16)29-24(32)17-9-7-15(13-30)8-10-17/h1-11,14,30H,12-13H2,(H2,25,31)(H,29,32)(H,26,27,28).
What are the key properties of 4-[[3-[[4-(hydroxymethyl)benzoyl]amino]phenyl]methylamino]quinazoline-8-carboxamide?
4-[[3-[[4-(hydroxymethyl)benzoyl]amino]phenyl]methylamino]quinazoline-8-carboxamide has a molecular weight of 427.46 g/mol, XLogP of 3.09, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[[4-(hydroxymethyl)benzoyl]amino]phenyl]methylamino]quinazoline-8-carboxamide is sourced from PubChem (CID 66762042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).