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

C17H18ClN5O3 — CID 40723559

IUPACN-(2-chlorophenyl)-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanamide
SMILESCn1c(=O)c2c(ncn2CCCC(=O)Nc2ccccc2Cl)n(C)c1=O
InChIInChI=1S/C17H18ClN5O3/c1-21-15-14(16(25)22(2)17(21)26)23(10-19-15)9-5-8-13(24)20-12-7-4-3-6-11(12)18/h3-4,6-7,10H,5,8-9H2,1-2H3,(H,20,24)
InChIKeyKXPKMQJFNMTCJQ-UHFFFAOYSA-N
MW375.82 g/mol
LogP1.51
Rot. Bonds5

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

N-(2-chlorophenyl)-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanamide (PubChem CID 40723559) has the molecular formula C17H18ClN5O3 and a molecular weight of 375.82 g/mol. Its IUPAC name is N-(2-chlorophenyl)-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanamide.

Molecular Properties

Compound NameN-(2-chlorophenyl)-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanamide
PubChem CID40723559
Molecular FormulaC17H18ClN5O3
Molecular Weight375.82 g/mol
Exact Mass375.11
IUPAC NameN-(2-chlorophenyl)-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanamide
SMILESCn1c(=O)c2c(ncn2CCCC(=O)Nc2ccccc2Cl)n(C)c1=O
InChIInChI=1S/C17H18ClN5O3/c1-21-15-14(16(25)22(2)17(21)26)23(10-19-15)9-5-8-13(24)20-12-7-4-3-6-11(12)18/h3-4,6-7,10H,5,8-9H2,1-2H3,(H,20,24)
InChIKeyKXPKMQJFNMTCJQ-UHFFFAOYSA-N
XLogP1.51
TPSA90.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.82
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-naphthalen-1-ylbutanamide
CID 26087298
2-[4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanoylamino]benzamide
CID 9399029
4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-ethoxyphenyl)butanamide
CID 40511732
N-(4-chloro-2-fluorophenyl)-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanamide
CID 40723752
N-(2,5-dibromophenyl)-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanamide
CID 55611516
4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-fluoro-5-methylphenyl)butanamide
CID 40722964
4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-methyl-3-nitrophenyl)butanamide
CID 26737759
4-chloro-2-[4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanoylamino]-N-propan-2-ylbenzamide
CID 55807120
3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-methoxyphenyl)propanamide
CID 6494608
4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-methylsulfanylphenyl)butanamide
CID 26995966
N-[2-(2-chlorophenyl)-3H-benzimidazol-5-yl]-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanamide
CID 55885683
4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2,4,6-trimethylphenyl)butanamide
CID 18775193

Frequently Asked Questions

What is the IUPAC name of N-(2-chlorophenyl)-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanamide?
The IUPAC name of N-(2-chlorophenyl)-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanamide (CID 40723559) is N-(2-chlorophenyl)-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanamide.
What is the SMILES notation for N-(2-chlorophenyl)-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanamide?
The canonical SMILES for N-(2-chlorophenyl)-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanamide is Cn1c(=O)c2c(ncn2CCCC(=O)Nc2ccccc2Cl)n(C)c1=O.
What is the InChIKey of N-(2-chlorophenyl)-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanamide?
The InChIKey is KXPKMQJFNMTCJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN5O3/c1-21-15-14(16(25)22(2)17(21)26)23(10-19-15)9-5-8-13(24)20-12-7-4-3-6-11(12)18/h3-4,6-7,10H,5,8-9H2,1-2H3,(H,20,24).
What are the key properties of N-(2-chlorophenyl)-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanamide?
N-(2-chlorophenyl)-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanamide has a molecular weight of 375.82 g/mol, XLogP of 1.51, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chlorophenyl)-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanamide is sourced from PubChem (CID 40723559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).