N-[6-chloro-1-[3-[3-(2,5-dioxopyrrolidin-1-yl)phenyl]prop-2-ynyl]-3-methyl-2,4-dioxopyrimidin-5-yl]-3-(4-methylphenyl)propanamide

C28H25ClN4O5 — CID 174324305

IUPACN-[6-chloro-1-[3-[3-(2,5-dioxopyrrolidin-1-yl)phenyl]prop-2-ynyl]-3-methyl-2,4-dioxopyrimidin-5-yl]-3-(4-methylphenyl)propanamide
SMILESCc1ccc(CCC(=O)Nc2c(Cl)n(CC#Cc3cccc(N4C(=O)CCC4=O)c3)c(=O)n(C)c2=O)cc1
InChIInChI=1S/C28H25ClN4O5/c1-18-8-10-19(11-9-18)12-13-22(34)30-25-26(29)32(28(38)31(2)27(25)37)16-4-6-20-5-3-7-21(17-20)33-23(35)14-15-24(33)36/h3,5,7-11,17H,12-16H2,1-2H3,(H,30,34)
InChIKeyZHBPCXSPNPOQJP-UHFFFAOYSA-N
MW532.98 g/mol
LogP2.79
Rot. Bonds6

About N-[6-chloro-1-[3-[3-(2,5-dioxopyrrolidin-1-yl)phenyl]prop-2-ynyl]-3-methyl-2,4-dioxopyrimidin-5-yl]-3-(4-methylphenyl)propanamide

N-[6-chloro-1-[3-[3-(2,5-dioxopyrrolidin-1-yl)phenyl]prop-2-ynyl]-3-methyl-2,4-dioxopyrimidin-5-yl]-3-(4-methylphenyl)propanamide (PubChem CID 174324305) has the molecular formula C28H25ClN4O5 and a molecular weight of 532.98 g/mol. Its IUPAC name is N-[6-chloro-1-[3-[3-(2,5-dioxopyrrolidin-1-yl)phenyl]prop-2-ynyl]-3-methyl-2,4-dioxopyrimidin-5-yl]-3-(4-methylphenyl)propanamide.

Molecular Properties

Compound NameN-[6-chloro-1-[3-[3-(2,5-dioxopyrrolidin-1-yl)phenyl]prop-2-ynyl]-3-methyl-2,4-dioxopyrimidin-5-yl]-3-(4-methylphenyl)propanamide
PubChem CID174324305
Molecular FormulaC28H25ClN4O5
Molecular Weight532.98 g/mol
Exact Mass532.15
IUPAC NameN-[6-chloro-1-[3-[3-(2,5-dioxopyrrolidin-1-yl)phenyl]prop-2-ynyl]-3-methyl-2,4-dioxopyrimidin-5-yl]-3-(4-methylphenyl)propanamide
SMILESCc1ccc(CCC(=O)Nc2c(Cl)n(CC#Cc3cccc(N4C(=O)CCC4=O)c3)c(=O)n(C)c2=O)cc1
InChIInChI=1S/C28H25ClN4O5/c1-18-8-10-19(11-9-18)12-13-22(34)30-25-26(29)32(28(38)31(2)27(25)37)16-4-6-20-5-3-7-21(17-20)33-23(35)14-15-24(33)36/h3,5,7-11,17H,12-16H2,1-2H3,(H,30,34)
InChIKeyZHBPCXSPNPOQJP-UHFFFAOYSA-N
XLogP2.79
TPSA110.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.98
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[6-chloro-1-[3-(3-fluoro-4-hydroxyphenyl)prop-2-ynyl]-3-methyl-2,4-dioxopyrimidin-5-yl]-3-(4-methylphenyl)propanamide
CID 174323826
N-[6-chloro-1-[3-(2-chloroquinolin-6-yl)prop-2-ynyl]-3-methyl-2,4-dioxopyrimidin-5-yl]-3-(4-methylphenyl)propanamide
CID 174324224
N-[4-chloro-1-methyl-2,6-dioxo-3-[3-[4-(pyrimidin-2-ylamino)phenyl]prop-2-ynyl]pyrimidin-5-yl]-3-(4-methylphenyl)propanamide
CID 174324383
N-[4-[3-[6-chloro-3-methyl-5-[3-(4-methylphenyl)propanoylamino]-2,4-dioxopyrimidin-1-yl]prop-1-ynyl]phenyl]cyclohexanecarboxamide
CID 174323900
N-[6-chloro-1-[3-(3-hydroxyphenyl)prop-2-ynyl]-3-methyl-2,4-dioxopyrimidin-5-yl]prop-2-ynamide
CID 174323752
1-[3-(3-hydroxyprop-1-ynyl)phenyl]azepane-2,7-dione
CID 60815007
N-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-3-(4-methylphenyl)propanamide
CID 110778944
3-(4-chlorophenyl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)propanamide
CID 16574621
N-(2,6-diethylphenyl)-3-(4-methylphenyl)propanamide
CID 19220419
3-(4-methylphenyl)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]propanamide
CID 24630505
N-[3-(chloromethyl)phenyl]-3-(4-methylphenyl)propanamide
CID 114293248
N,3-bis(4-methylphenyl)propanamide
CID 19220434

Frequently Asked Questions

What is the IUPAC name of N-[6-chloro-1-[3-[3-(2,5-dioxopyrrolidin-1-yl)phenyl]prop-2-ynyl]-3-methyl-2,4-dioxopyrimidin-5-yl]-3-(4-methylphenyl)propanamide?
The IUPAC name of N-[6-chloro-1-[3-[3-(2,5-dioxopyrrolidin-1-yl)phenyl]prop-2-ynyl]-3-methyl-2,4-dioxopyrimidin-5-yl]-3-(4-methylphenyl)propanamide (CID 174324305) is N-[6-chloro-1-[3-[3-(2,5-dioxopyrrolidin-1-yl)phenyl]prop-2-ynyl]-3-methyl-2,4-dioxopyrimidin-5-yl]-3-(4-methylphenyl)propanamide.
What is the SMILES notation for N-[6-chloro-1-[3-[3-(2,5-dioxopyrrolidin-1-yl)phenyl]prop-2-ynyl]-3-methyl-2,4-dioxopyrimidin-5-yl]-3-(4-methylphenyl)propanamide?
The canonical SMILES for N-[6-chloro-1-[3-[3-(2,5-dioxopyrrolidin-1-yl)phenyl]prop-2-ynyl]-3-methyl-2,4-dioxopyrimidin-5-yl]-3-(4-methylphenyl)propanamide is Cc1ccc(CCC(=O)Nc2c(Cl)n(CC#Cc3cccc(N4C(=O)CCC4=O)c3)c(=O)n(C)c2=O)cc1.
What is the InChIKey of N-[6-chloro-1-[3-[3-(2,5-dioxopyrrolidin-1-yl)phenyl]prop-2-ynyl]-3-methyl-2,4-dioxopyrimidin-5-yl]-3-(4-methylphenyl)propanamide?
The InChIKey is ZHBPCXSPNPOQJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25ClN4O5/c1-18-8-10-19(11-9-18)12-13-22(34)30-25-26(29)32(28(38)31(2)27(25)37)16-4-6-20-5-3-7-21(17-20)33-23(35)14-15-24(33)36/h3,5,7-11,17H,12-16H2,1-2H3,(H,30,34).
What are the key properties of N-[6-chloro-1-[3-[3-(2,5-dioxopyrrolidin-1-yl)phenyl]prop-2-ynyl]-3-methyl-2,4-dioxopyrimidin-5-yl]-3-(4-methylphenyl)propanamide?
N-[6-chloro-1-[3-[3-(2,5-dioxopyrrolidin-1-yl)phenyl]prop-2-ynyl]-3-methyl-2,4-dioxopyrimidin-5-yl]-3-(4-methylphenyl)propanamide has a molecular weight of 532.98 g/mol, XLogP of 2.79, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-chloro-1-[3-[3-(2,5-dioxopyrrolidin-1-yl)phenyl]prop-2-ynyl]-3-methyl-2,4-dioxopyrimidin-5-yl]-3-(4-methylphenyl)propanamide is sourced from PubChem (CID 174324305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).