N-[1-(4-chlorophenyl)-2-methylpropyl]-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanamide

C21H26ClN5O3 — CID 24600983

IUPACN-[1-(4-chlorophenyl)-2-methylpropyl]-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanamide
SMILESCC(C)C(NC(=O)CCCn1cnc2c1c(=O)n(C)c(=O)n2C)c1ccc(Cl)cc1
InChIInChI=1S/C21H26ClN5O3/c1-13(2)17(14-7-9-15(22)10-8-14)24-16(28)6-5-11-27-12-23-19-18(27)20(29)26(4)21(30)25(19)3/h7-10,12-13,17H,5-6,11H2,1-4H3,(H,24,28)
InChIKeyTVSNUMXJOHEZAY-UHFFFAOYSA-N
MW431.92 g/mol
LogP2.38
Rot. Bonds7

About N-[1-(4-chlorophenyl)-2-methylpropyl]-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanamide

N-[1-(4-chlorophenyl)-2-methylpropyl]-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanamide (PubChem CID 24600983) has the molecular formula C21H26ClN5O3 and a molecular weight of 431.92 g/mol. Its IUPAC name is N-[1-(4-chlorophenyl)-2-methylpropyl]-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanamide.

Molecular Properties

Compound NameN-[1-(4-chlorophenyl)-2-methylpropyl]-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanamide
PubChem CID24600983
Molecular FormulaC21H26ClN5O3
Molecular Weight431.92 g/mol
Exact Mass431.17
IUPAC NameN-[1-(4-chlorophenyl)-2-methylpropyl]-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanamide
SMILESCC(C)C(NC(=O)CCCn1cnc2c1c(=O)n(C)c(=O)n2C)c1ccc(Cl)cc1
InChIInChI=1S/C21H26ClN5O3/c1-13(2)17(14-7-9-15(22)10-8-14)24-16(28)6-5-11-27-12-23-19-18(27)20(29)26(4)21(30)25(19)3/h7-10,12-13,17H,5-6,11H2,1-4H3,(H,24,28)
InChIKeyTVSNUMXJOHEZAY-UHFFFAOYSA-N
XLogP2.38
TPSA90.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.92
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[1-(4-chlorophenyl)-2-methylpropyl]-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanamide with MolForge

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Related Compounds

4-chloro-2-[4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanoylamino]-N-propan-2-ylbenzamide
CID 55807120
N-(4-chloro-2-fluorophenyl)-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanamide
CID 40723752
N-(2-chlorophenyl)-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanamide
CID 40723559
N-[1-(4-chlorophenyl)ethyl]-N-cyclopropyl-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanamide
CID 55594212
(4-chlorophenyl)methyl 4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanoate
CID 7829349
4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]butanamide
CID 24657645
4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-naphthalen-1-ylbutanamide
CID 26087298
4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-fluoro-5-methylphenyl)butanamide
CID 40722964
3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(1R)-1-phenylethyl]propanamide
CID 7425559
3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(2R)-pentan-2-yl]propanamide
CID 27873487
4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-phenylbutyl)butanamide
CID 51190399
7-[(4-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 706880

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-chlorophenyl)-2-methylpropyl]-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanamide?
The IUPAC name of N-[1-(4-chlorophenyl)-2-methylpropyl]-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanamide (CID 24600983) is N-[1-(4-chlorophenyl)-2-methylpropyl]-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanamide.
What is the SMILES notation for N-[1-(4-chlorophenyl)-2-methylpropyl]-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanamide?
The canonical SMILES for N-[1-(4-chlorophenyl)-2-methylpropyl]-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanamide is CC(C)C(NC(=O)CCCn1cnc2c1c(=O)n(C)c(=O)n2C)c1ccc(Cl)cc1.
What is the InChIKey of N-[1-(4-chlorophenyl)-2-methylpropyl]-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanamide?
The InChIKey is TVSNUMXJOHEZAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClN5O3/c1-13(2)17(14-7-9-15(22)10-8-14)24-16(28)6-5-11-27-12-23-19-18(27)20(29)26(4)21(30)25(19)3/h7-10,12-13,17H,5-6,11H2,1-4H3,(H,24,28).
What are the key properties of N-[1-(4-chlorophenyl)-2-methylpropyl]-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanamide?
N-[1-(4-chlorophenyl)-2-methylpropyl]-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanamide has a molecular weight of 431.92 g/mol, XLogP of 2.38, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-chlorophenyl)-2-methylpropyl]-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanamide is sourced from PubChem (CID 24600983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).