1-benzyl-1-[1-[3-(2,5-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-(2-methoxyphenyl)urea

C33H32N4O3 — CID 42720236

IUPAC1-benzyl-1-[1-[3-(2,5-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-(2-methoxyphenyl)urea
SMILESCOc1ccccc1NC(=O)N(Cc1ccccc1)C(C)c1nc2ccccc2c(=O)n1-c1cc(C)ccc1C
InChIInChI=1S/C33H32N4O3/c1-22-18-19-23(2)29(20-22)37-31(34-27-15-9-8-14-26(27)32(37)38)24(3)36(21-25-12-6-5-7-13-25)33(39)35-28-16-10-11-17-30(28)40-4/h5-20,24H,21H2,1-4H3,(H,35,39)
InChIKeyCFTOBQVTOPTBDB-UHFFFAOYSA-N
MW532.64 g/mol
LogP6.81
Rot. Bonds7

About 1-benzyl-1-[1-[3-(2,5-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-(2-methoxyphenyl)urea

1-benzyl-1-[1-[3-(2,5-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-(2-methoxyphenyl)urea (PubChem CID 42720236) has the molecular formula C33H32N4O3 and a molecular weight of 532.64 g/mol. Its IUPAC name is 1-benzyl-1-[1-[3-(2,5-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-(2-methoxyphenyl)urea.

Molecular Properties

Compound Name1-benzyl-1-[1-[3-(2,5-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-(2-methoxyphenyl)urea
PubChem CID42720236
Molecular FormulaC33H32N4O3
Molecular Weight532.64 g/mol
Exact Mass532.25
IUPAC Name1-benzyl-1-[1-[3-(2,5-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-(2-methoxyphenyl)urea
SMILESCOc1ccccc1NC(=O)N(Cc1ccccc1)C(C)c1nc2ccccc2c(=O)n1-c1cc(C)ccc1C
InChIInChI=1S/C33H32N4O3/c1-22-18-19-23(2)29(20-22)37-31(34-27-15-9-8-14-26(27)32(37)38)24(3)36(21-25-12-6-5-7-13-25)33(39)35-28-16-10-11-17-30(28)40-4/h5-20,24H,21H2,1-4H3,(H,35,39)
InChIKeyCFTOBQVTOPTBDB-UHFFFAOYSA-N
XLogP6.81
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.64
LogP ≤ 56.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(2-ethoxyphenyl)-2-(1-piperazinylmethyl)-4(3H)-quinazolinone
CID 11559627
N-(2-Methoxyphenyl)-4-{[3-(4-Oxo-3,4-Dihydroquinazolin-2-Yl)propanoyl]amino}benzamide
CID 135566794
N-[1-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-3-phenyl-N-(2-phenylethyl)propanamide
CID 42723446
2-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propylamino]-N,N,4-trimethylbenzamide
CID 44323795
3-(2-Methoxyphenyl)-2-phenyl-4(3H)-quinazolinone
CID 722875
N-(2-Methoxy-5-methylphenyl)-3-[2-(4-oxo-3,4-dihydroquinazolin-3-YL)acetamido]propanamide
CID 15994104
3-({4-[4-(2-Methoxyphenyl)piperazine-1-carbonyl]cyclohexyl}methyl)-1,2,3,4-tetrahydroquinazoline-2,4-dione
CID 22588198
3-(2-Ethoxyphenyl)-2-[(4-methylpiperazin-1-yl)methyl]quinazolin-4-one
CID 56664909
3-(2-Ethoxyphenyl)-2-[(hexahydro-1H-1,4-diazepin-1-yl)methyl]-4(3H)-quinazolinone
CID 56668337
2-benzyl-3-(2-methoxyphenyl)quinazolin-4(3H)-one
CID 910683
N-(2-Methoxy-5-methylphenyl)-12-oxo-6H,7H,8H,9H,10H,12H-azepino[2,1-B]quinazoline-3-carboxamide
CID 2684697
4-bromo-N-[1-[3-(2-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(2-phenylethyl)benzamide
CID 4027977

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-1-[1-[3-(2,5-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-(2-methoxyphenyl)urea?
The IUPAC name of 1-benzyl-1-[1-[3-(2,5-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-(2-methoxyphenyl)urea (CID 42720236) is 1-benzyl-1-[1-[3-(2,5-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-(2-methoxyphenyl)urea.
What is the SMILES notation for 1-benzyl-1-[1-[3-(2,5-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-(2-methoxyphenyl)urea?
The canonical SMILES for 1-benzyl-1-[1-[3-(2,5-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-(2-methoxyphenyl)urea is COc1ccccc1NC(=O)N(Cc1ccccc1)C(C)c1nc2ccccc2c(=O)n1-c1cc(C)ccc1C.
What is the InChIKey of 1-benzyl-1-[1-[3-(2,5-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-(2-methoxyphenyl)urea?
The InChIKey is CFTOBQVTOPTBDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32N4O3/c1-22-18-19-23(2)29(20-22)37-31(34-27-15-9-8-14-26(27)32(37)38)24(3)36(21-25-12-6-5-7-13-25)33(39)35-28-16-10-11-17-30(28)40-4/h5-20,24H,21H2,1-4H3,(H,35,39).
What are the key properties of 1-benzyl-1-[1-[3-(2,5-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-(2-methoxyphenyl)urea?
1-benzyl-1-[1-[3-(2,5-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-(2-methoxyphenyl)urea has a molecular weight of 532.64 g/mol, XLogP of 6.81, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-1-[1-[3-(2,5-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-(2-methoxyphenyl)urea is sourced from PubChem (CID 42720236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).