(3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl (Z)-3-pyridin-4-ylprop-2-enoate

C21H25N5O4 — CID 97357650

IUPAC(3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl (Z)-3-pyridin-4-ylprop-2-enoate
SMILESCCCCn1c(=O)[nH]c(=O)c2c1nc(COC(=O)/C=C\c1ccncc1)n2CCC
InChIInChI=1S/C21H25N5O4/c1-3-5-13-26-19-18(20(28)24-21(26)29)25(12-4-2)16(23-19)14-30-17(27)7-6-15-8-10-22-11-9-15/h6-11H,3-5,12-14H2,1-2H3,(H,24,28,29)/b7-6-
InChIKeyFAQADBNIBYGRNB-SREVYHEPSA-N
MW411.46 g/mol
LogP2.25
Rot. Bonds9

About (3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl (Z)-3-pyridin-4-ylprop-2-enoate

(3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl (Z)-3-pyridin-4-ylprop-2-enoate (PubChem CID 97357650) has the molecular formula C21H25N5O4 and a molecular weight of 411.46 g/mol. Its IUPAC name is (3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl (Z)-3-pyridin-4-ylprop-2-enoate.

Molecular Properties

Compound Name(3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl (Z)-3-pyridin-4-ylprop-2-enoate
PubChem CID97357650
Molecular FormulaC21H25N5O4
Molecular Weight411.46 g/mol
Exact Mass411.19
IUPAC Name(3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl (Z)-3-pyridin-4-ylprop-2-enoate
SMILESCCCCn1c(=O)[nH]c(=O)c2c1nc(COC(=O)/C=C\c1ccncc1)n2CCC
InChIInChI=1S/C21H25N5O4/c1-3-5-13-26-19-18(20(28)24-21(26)29)25(12-4-2)16(23-19)14-30-17(27)7-6-15-8-10-22-11-9-15/h6-11H,3-5,12-14H2,1-2H3,(H,24,28,29)/b7-6-
InChIKeyFAQADBNIBYGRNB-SREVYHEPSA-N
XLogP2.25
TPSA111.87 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl (E)-3-(4-chlorophenyl)prop-2-enoate
CID 7504022
(3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl (E)-3-(5-bromofuran-2-yl)prop-2-enoate
CID 6211981
(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 46827900
(3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl benzoate
CID 4791325
(3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl (E)-3-(furan-2-ylmethylsulfanyl)prop-2-enoate
CID 75362756
(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl (2E,4E)-hexa-2,4-dienoate
CID 7503987
(3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl 6-chloropyridine-3-carboxylate
CID 30280136
(3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl 2,4-difluorobenzoate
CID 4792928
(3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl (3S)-3-phenylpent-4-enoate
CID 97098666
(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 4-methylbenzoate
CID 18776681
(3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl 3-(dimethylamino)benzoate
CID 30280139
(3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl N-(2-methoxyphenyl)carbamate
CID 4881060

Frequently Asked Questions

What is the IUPAC name of (3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl (Z)-3-pyridin-4-ylprop-2-enoate?
The IUPAC name of (3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl (Z)-3-pyridin-4-ylprop-2-enoate (CID 97357650) is (3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl (Z)-3-pyridin-4-ylprop-2-enoate.
What is the SMILES notation for (3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl (Z)-3-pyridin-4-ylprop-2-enoate?
The canonical SMILES for (3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl (Z)-3-pyridin-4-ylprop-2-enoate is CCCCn1c(=O)[nH]c(=O)c2c1nc(COC(=O)/C=C\c1ccncc1)n2CCC.
What is the InChIKey of (3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl (Z)-3-pyridin-4-ylprop-2-enoate?
The InChIKey is FAQADBNIBYGRNB-SREVYHEPSA-N. The full InChI is InChI=1S/C21H25N5O4/c1-3-5-13-26-19-18(20(28)24-21(26)29)25(12-4-2)16(23-19)14-30-17(27)7-6-15-8-10-22-11-9-15/h6-11H,3-5,12-14H2,1-2H3,(H,24,28,29)/b7-6-.
What are the key properties of (3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl (Z)-3-pyridin-4-ylprop-2-enoate?
(3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl (Z)-3-pyridin-4-ylprop-2-enoate has a molecular weight of 411.46 g/mol, XLogP of 2.25, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl (Z)-3-pyridin-4-ylprop-2-enoate is sourced from PubChem (CID 97357650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).