propan-2-yl 2-[(2,6-dichlorobenzoyl)amino]-3-[4-[1-methyl-2,4-dioxo-7-(propylaminomethyl)quinazolin-3-yl]phenyl]propanoate

C32H34Cl2N4O5 — CID 154544388

IUPACpropan-2-yl 2-[(2,6-dichlorobenzoyl)amino]-3-[4-[1-methyl-2,4-dioxo-7-(propylaminomethyl)quinazolin-3-yl]phenyl]propanoate
SMILESCCCNCc1ccc2c(=O)n(-c3ccc(CC(NC(=O)c4c(Cl)cccc4Cl)C(=O)OC(C)C)cc3)c(=O)n(C)c2c1
InChIInChI=1S/C32H34Cl2N4O5/c1-5-15-35-18-21-11-14-23-27(17-21)37(4)32(42)38(30(23)40)22-12-9-20(10-13-22)16-26(31(41)43-19(2)3)36-29(39)28-24(33)7-6-8-25(28)34/h6-14,17,19,26,35H,5,15-16,18H2,1-4H3,(H,36,39)
InChIKeySYWHEUJJQBJFDA-UHFFFAOYSA-N
MW625.55 g/mol
LogP4.79
Rot. Bonds11

About propan-2-yl 2-[(2,6-dichlorobenzoyl)amino]-3-[4-[1-methyl-2,4-dioxo-7-(propylaminomethyl)quinazolin-3-yl]phenyl]propanoate

propan-2-yl 2-[(2,6-dichlorobenzoyl)amino]-3-[4-[1-methyl-2,4-dioxo-7-(propylaminomethyl)quinazolin-3-yl]phenyl]propanoate (PubChem CID 154544388) has the molecular formula C32H34Cl2N4O5 and a molecular weight of 625.55 g/mol. Its IUPAC name is propan-2-yl 2-[(2,6-dichlorobenzoyl)amino]-3-[4-[1-methyl-2,4-dioxo-7-(propylaminomethyl)quinazolin-3-yl]phenyl]propanoate.

Molecular Properties

Compound Namepropan-2-yl 2-[(2,6-dichlorobenzoyl)amino]-3-[4-[1-methyl-2,4-dioxo-7-(propylaminomethyl)quinazolin-3-yl]phenyl]propanoate
PubChem CID154544388
Molecular FormulaC32H34Cl2N4O5
Molecular Weight625.55 g/mol
Exact Mass624.19
IUPAC Namepropan-2-yl 2-[(2,6-dichlorobenzoyl)amino]-3-[4-[1-methyl-2,4-dioxo-7-(propylaminomethyl)quinazolin-3-yl]phenyl]propanoate
SMILESCCCNCc1ccc2c(=O)n(-c3ccc(CC(NC(=O)c4c(Cl)cccc4Cl)C(=O)OC(C)C)cc3)c(=O)n(C)c2c1
InChIInChI=1S/C32H34Cl2N4O5/c1-5-15-35-18-21-11-14-23-27(17-21)37(4)32(42)38(30(23)40)22-12-9-20(10-13-22)16-26(31(41)43-19(2)3)36-29(39)28-24(33)7-6-8-25(28)34/h6-14,17,19,26,35H,5,15-16,18H2,1-4H3,(H,36,39)
InChIKeySYWHEUJJQBJFDA-UHFFFAOYSA-N
XLogP4.79
TPSA111.43 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500625.55
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

propan-2-yl (2S)-2-[(2-chloro-6-fluorobenzoyl)amino]-3-[4-[1-methyl-6-(methylaminomethyl)-2,4-dioxoquinazolin-3-yl]phenyl]propanoate
CID 59679376
3-[4-[7-(ethylaminomethyl)-1-methyl-2,4-dioxoquinazolin-3-yl]phenyl]-2-[(2-hydroxy-6-methylbenzoyl)amino]propanoic acid
CID 143067421
(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(1-methyl-2,4-dioxobenzo[g]quinazolin-3-yl)phenyl]propanoic acid
CID 59679406
propan-2-yl (2S)-2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-[1-methyl-2,4-dioxo-6-(2-pyrrolidin-1-ylethoxy)quinazolin-3-yl]phenyl]propanoate
CID 143067432
2,6-dichloro-N-[(2S)-1-(methylamino)-3-[4-(1-methyl-2,4-dioxoquinazolin-3-yl)phenyl]-1-oxopropan-2-yl]benzamide
CID 10218084
(2S)-2-[(3,5-dichloropyridine-4-carbonyl)amino]-3-[4-[1-methyl-7-(methylaminomethyl)-2,4-dioxoquinazolin-3-yl]phenyl]propanoic acid
CID 59679383
chloromethyl (2S)-2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-(1-methyl-2,4-dioxoquinazolin-3-yl)phenyl]propanoate
CID 10239636
cyclopentyl formate;2,6-dichloro-N-[1-[4-[1-methyl-7-(methylaminomethyl)-2,4-dioxoquinazolin-3-yl]phenyl]propan-2-yl]benzamide
CID 143264104
propan-2-yl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(6-iodo-2,4-dioxo-1H-quinazolin-3-yl)phenyl]propanoate
CID 91470365
(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[1-methyl-2,4-dioxo-6-(1-trimethylsilylethoxycarbonyl)quinazolin-3-yl]phenyl]propanoic acid
CID 69203635
[3-chloro-2-[[(2S)-3-[4-(6-hydroxy-1-methyl-2,4-dioxoquinazolin-3-yl)phenyl]-1-methoxy-1-oxopropan-2-yl]carbamoyl]phenyl]chloranium
CID 143067371
propan-2-yl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-phenylpropanoate
CID 66646632

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[(2,6-dichlorobenzoyl)amino]-3-[4-[1-methyl-2,4-dioxo-7-(propylaminomethyl)quinazolin-3-yl]phenyl]propanoate?
The IUPAC name of propan-2-yl 2-[(2,6-dichlorobenzoyl)amino]-3-[4-[1-methyl-2,4-dioxo-7-(propylaminomethyl)quinazolin-3-yl]phenyl]propanoate (CID 154544388) is propan-2-yl 2-[(2,6-dichlorobenzoyl)amino]-3-[4-[1-methyl-2,4-dioxo-7-(propylaminomethyl)quinazolin-3-yl]phenyl]propanoate.
What is the SMILES notation for propan-2-yl 2-[(2,6-dichlorobenzoyl)amino]-3-[4-[1-methyl-2,4-dioxo-7-(propylaminomethyl)quinazolin-3-yl]phenyl]propanoate?
The canonical SMILES for propan-2-yl 2-[(2,6-dichlorobenzoyl)amino]-3-[4-[1-methyl-2,4-dioxo-7-(propylaminomethyl)quinazolin-3-yl]phenyl]propanoate is CCCNCc1ccc2c(=O)n(-c3ccc(CC(NC(=O)c4c(Cl)cccc4Cl)C(=O)OC(C)C)cc3)c(=O)n(C)c2c1.
What is the InChIKey of propan-2-yl 2-[(2,6-dichlorobenzoyl)amino]-3-[4-[1-methyl-2,4-dioxo-7-(propylaminomethyl)quinazolin-3-yl]phenyl]propanoate?
The InChIKey is SYWHEUJJQBJFDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34Cl2N4O5/c1-5-15-35-18-21-11-14-23-27(17-21)37(4)32(42)38(30(23)40)22-12-9-20(10-13-22)16-26(31(41)43-19(2)3)36-29(39)28-24(33)7-6-8-25(28)34/h6-14,17,19,26,35H,5,15-16,18H2,1-4H3,(H,36,39).
What are the key properties of propan-2-yl 2-[(2,6-dichlorobenzoyl)amino]-3-[4-[1-methyl-2,4-dioxo-7-(propylaminomethyl)quinazolin-3-yl]phenyl]propanoate?
propan-2-yl 2-[(2,6-dichlorobenzoyl)amino]-3-[4-[1-methyl-2,4-dioxo-7-(propylaminomethyl)quinazolin-3-yl]phenyl]propanoate has a molecular weight of 625.55 g/mol, XLogP of 4.79, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[(2,6-dichlorobenzoyl)amino]-3-[4-[1-methyl-2,4-dioxo-7-(propylaminomethyl)quinazolin-3-yl]phenyl]propanoate is sourced from PubChem (CID 154544388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).