2,6-dichloro-N-[(2S)-1-(methylamino)-3-[4-(1-methyl-2,4-dioxoquinazolin-3-yl)phenyl]-1-oxopropan-2-yl]benzamide

C26H22Cl2N4O4 — CID 10218084

IUPAC2,6-dichloro-N-[(2S)-1-(methylamino)-3-[4-(1-methyl-2,4-dioxoquinazolin-3-yl)phenyl]-1-oxopropan-2-yl]benzamide
SMILESCNC(=O)[C@H](Cc1ccc(-n2c(=O)c3ccccc3n(C)c2=O)cc1)NC(=O)c1c(Cl)cccc1Cl
InChIInChI=1S/C26H22Cl2N4O4/c1-29-23(33)20(30-24(34)22-18(27)7-5-8-19(22)28)14-15-10-12-16(13-11-15)32-25(35)17-6-3-4-9-21(17)31(2)26(32)36/h3-13,20H,14H2,1-2H3,(H,29,33)(H,30,34)/t20-/m0/s1
InChIKeyDQMLSRCJJYWSLI-FQEVSTJZSA-N
MW525.39 g/mol
LogP3.08
Rot. Bonds6

About 2,6-dichloro-N-[(2S)-1-(methylamino)-3-[4-(1-methyl-2,4-dioxoquinazolin-3-yl)phenyl]-1-oxopropan-2-yl]benzamide

2,6-dichloro-N-[(2S)-1-(methylamino)-3-[4-(1-methyl-2,4-dioxoquinazolin-3-yl)phenyl]-1-oxopropan-2-yl]benzamide (PubChem CID 10218084) has the molecular formula C26H22Cl2N4O4 and a molecular weight of 525.39 g/mol. Its IUPAC name is 2,6-dichloro-N-[(2S)-1-(methylamino)-3-[4-(1-methyl-2,4-dioxoquinazolin-3-yl)phenyl]-1-oxopropan-2-yl]benzamide.

Molecular Properties

Compound Name2,6-dichloro-N-[(2S)-1-(methylamino)-3-[4-(1-methyl-2,4-dioxoquinazolin-3-yl)phenyl]-1-oxopropan-2-yl]benzamide
PubChem CID10218084
Molecular FormulaC26H22Cl2N4O4
Molecular Weight525.39 g/mol
Exact Mass524.10
IUPAC Name2,6-dichloro-N-[(2S)-1-(methylamino)-3-[4-(1-methyl-2,4-dioxoquinazolin-3-yl)phenyl]-1-oxopropan-2-yl]benzamide
SMILESCNC(=O)[C@H](Cc1ccc(-n2c(=O)c3ccccc3n(C)c2=O)cc1)NC(=O)c1c(Cl)cccc1Cl
InChIInChI=1S/C26H22Cl2N4O4/c1-29-23(33)20(30-24(34)22-18(27)7-5-8-19(22)28)14-15-10-12-16(13-11-15)32-25(35)17-6-3-4-9-21(17)31(2)26(32)36/h3-13,20H,14H2,1-2H3,(H,29,33)(H,30,34)/t20-/m0/s1
InChIKeyDQMLSRCJJYWSLI-FQEVSTJZSA-N
XLogP3.08
TPSA102.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.39
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

chloromethyl (2S)-2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-(1-methyl-2,4-dioxoquinazolin-3-yl)phenyl]propanoate
CID 10239636
(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(1-methyl-2,4-dioxobenzo[g]quinazolin-3-yl)phenyl]propanoic acid
CID 59679406
(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(1-methyl-2,4-dioxopyrido[4,3-d]pyrimidin-3-yl)phenyl]propanoic acid
CID 59679381
(2S)-2-[(2-chloro-6-fluorobenzoyl)amino]-3-[4-[6-(chloromethyl)-1-methyl-2,4-dioxoquinazolin-3-yl]phenyl]propanoic acid
CID 69200433
[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
methyl 2-[(2-chloro-6-fluorobenzoyl)amino]-3-[4-(7-fluoro-3-methyl-2-oxobenzimidazol-1-yl)phenyl]propanoate
CID 174152858
(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[1-methyl-2,4-dioxo-6-(1-trimethylsilylethoxycarbonyl)quinazolin-3-yl]phenyl]propanoic acid
CID 69203635
propan-2-yl 2-[(2,6-dichlorobenzoyl)amino]-3-[4-[1-methyl-2,4-dioxo-7-(propylaminomethyl)quinazolin-3-yl]phenyl]propanoate
CID 154544388
(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[1-methyl-2,4-dioxo-6-(2-pyrrolidin-1-ylethoxy)quinazolin-3-yl]phenyl]propanoic acid
CID 11342599
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
[(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[6-(dimethylamino)-1-methyl-2,4-dioxoquinazolin-3-yl]phenyl]propanoyl]oxymethyl 2,2-dimethylpropanoate
CID 10153490
(2S)-2-[(3,5-dichloropyridine-4-carbonyl)amino]-3-[4-[1-methyl-7-(methylaminomethyl)-2,4-dioxoquinazolin-3-yl]phenyl]propanoic acid
CID 59679383

Frequently Asked Questions

What is the IUPAC name of 2,6-dichloro-N-[(2S)-1-(methylamino)-3-[4-(1-methyl-2,4-dioxoquinazolin-3-yl)phenyl]-1-oxopropan-2-yl]benzamide?
The IUPAC name of 2,6-dichloro-N-[(2S)-1-(methylamino)-3-[4-(1-methyl-2,4-dioxoquinazolin-3-yl)phenyl]-1-oxopropan-2-yl]benzamide (CID 10218084) is 2,6-dichloro-N-[(2S)-1-(methylamino)-3-[4-(1-methyl-2,4-dioxoquinazolin-3-yl)phenyl]-1-oxopropan-2-yl]benzamide.
What is the SMILES notation for 2,6-dichloro-N-[(2S)-1-(methylamino)-3-[4-(1-methyl-2,4-dioxoquinazolin-3-yl)phenyl]-1-oxopropan-2-yl]benzamide?
The canonical SMILES for 2,6-dichloro-N-[(2S)-1-(methylamino)-3-[4-(1-methyl-2,4-dioxoquinazolin-3-yl)phenyl]-1-oxopropan-2-yl]benzamide is CNC(=O)[C@H](Cc1ccc(-n2c(=O)c3ccccc3n(C)c2=O)cc1)NC(=O)c1c(Cl)cccc1Cl.
What is the InChIKey of 2,6-dichloro-N-[(2S)-1-(methylamino)-3-[4-(1-methyl-2,4-dioxoquinazolin-3-yl)phenyl]-1-oxopropan-2-yl]benzamide?
The InChIKey is DQMLSRCJJYWSLI-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H22Cl2N4O4/c1-29-23(33)20(30-24(34)22-18(27)7-5-8-19(22)28)14-15-10-12-16(13-11-15)32-25(35)17-6-3-4-9-21(17)31(2)26(32)36/h3-13,20H,14H2,1-2H3,(H,29,33)(H,30,34)/t20-/m0/s1.
What are the key properties of 2,6-dichloro-N-[(2S)-1-(methylamino)-3-[4-(1-methyl-2,4-dioxoquinazolin-3-yl)phenyl]-1-oxopropan-2-yl]benzamide?
2,6-dichloro-N-[(2S)-1-(methylamino)-3-[4-(1-methyl-2,4-dioxoquinazolin-3-yl)phenyl]-1-oxopropan-2-yl]benzamide has a molecular weight of 525.39 g/mol, XLogP of 3.08, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dichloro-N-[(2S)-1-(methylamino)-3-[4-(1-methyl-2,4-dioxoquinazolin-3-yl)phenyl]-1-oxopropan-2-yl]benzamide is sourced from PubChem (CID 10218084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).