(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl (E)-3-(4-chlorophenyl)prop-2-enoate

C20H21ClN4O4 — CID 7504022

IUPAC(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl (E)-3-(4-chlorophenyl)prop-2-enoate
SMILESCCCCn1c(=O)[nH]c(=O)c2c1nc(COC(=O)/C=C/c1ccc(Cl)cc1)n2C
InChIInChI=1S/C20H21ClN4O4/c1-3-4-11-25-18-17(19(27)23-20(25)28)24(2)15(22-18)12-29-16(26)10-7-13-5-8-14(21)9-6-13/h5-10H,3-4,11-12H2,1-2H3,(H,23,27,28)/b10-7+
InChIKeyBQSFLVYWPIRPDY-JXMROGBWSA-N
MW416.87 g/mol
LogP2.63
Rot. Bonds7

About (3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl (E)-3-(4-chlorophenyl)prop-2-enoate

(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl (E)-3-(4-chlorophenyl)prop-2-enoate (PubChem CID 7504022) has the molecular formula C20H21ClN4O4 and a molecular weight of 416.87 g/mol. Its IUPAC name is (3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl (E)-3-(4-chlorophenyl)prop-2-enoate.

Molecular Properties

Compound Name(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl (E)-3-(4-chlorophenyl)prop-2-enoate
PubChem CID7504022
Molecular FormulaC20H21ClN4O4
Molecular Weight416.87 g/mol
Exact Mass416.13
IUPAC Name(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl (E)-3-(4-chlorophenyl)prop-2-enoate
SMILESCCCCn1c(=O)[nH]c(=O)c2c1nc(COC(=O)/C=C/c1ccc(Cl)cc1)n2C
InChIInChI=1S/C20H21ClN4O4/c1-3-4-11-25-18-17(19(27)23-20(25)28)24(2)15(22-18)12-29-16(26)10-7-13-5-8-14(21)9-6-13/h5-10H,3-4,11-12H2,1-2H3,(H,23,27,28)/b10-7+
InChIKeyBQSFLVYWPIRPDY-JXMROGBWSA-N
XLogP2.63
TPSA98.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.87
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl (Z)-3-pyridin-4-ylprop-2-enoate
CID 97357650
(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl (2E,4E)-hexa-2,4-dienoate
CID 7503987
(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 46827900
(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 2-(3,4-dichlorophenyl)acetate
CID 55394010
(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 4-ethylbenzoate
CID 7503989
(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 4-propan-2-ylbenzoate
CID 7506476
(3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl (E)-3-(5-bromofuran-2-yl)prop-2-enoate
CID 6211981
(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 2-ethylsulfonylbenzoate
CID 55404246
(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoate
CID 55404147
(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 3,4,5-triethoxybenzoate
CID 55393783
(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 3-chloro-4,5-dimethoxybenzoate
CID 55400627
(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 7503979

Frequently Asked Questions

What is the IUPAC name of (3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl (E)-3-(4-chlorophenyl)prop-2-enoate?
The IUPAC name of (3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl (E)-3-(4-chlorophenyl)prop-2-enoate (CID 7504022) is (3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl (E)-3-(4-chlorophenyl)prop-2-enoate.
What is the SMILES notation for (3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl (E)-3-(4-chlorophenyl)prop-2-enoate?
The canonical SMILES for (3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl (E)-3-(4-chlorophenyl)prop-2-enoate is CCCCn1c(=O)[nH]c(=O)c2c1nc(COC(=O)/C=C/c1ccc(Cl)cc1)n2C.
What is the InChIKey of (3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl (E)-3-(4-chlorophenyl)prop-2-enoate?
The InChIKey is BQSFLVYWPIRPDY-JXMROGBWSA-N. The full InChI is InChI=1S/C20H21ClN4O4/c1-3-4-11-25-18-17(19(27)23-20(25)28)24(2)15(22-18)12-29-16(26)10-7-13-5-8-14(21)9-6-13/h5-10H,3-4,11-12H2,1-2H3,(H,23,27,28)/b10-7+.
What are the key properties of (3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl (E)-3-(4-chlorophenyl)prop-2-enoate?
(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl (E)-3-(4-chlorophenyl)prop-2-enoate has a molecular weight of 416.87 g/mol, XLogP of 2.63, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl (E)-3-(4-chlorophenyl)prop-2-enoate is sourced from PubChem (CID 7504022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).