N-[2-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)ethyl]-4-phenyloxane-4-carboxamide

C21H25N5O4 — CID 91948039

IUPACN-[2-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)ethyl]-4-phenyloxane-4-carboxamide
SMILESCn1c(=O)c2[nH]c(CCNC(=O)C3(c4ccccc4)CCOCC3)nc2n(C)c1=O
InChIInChI=1S/C21H25N5O4/c1-25-17-16(18(27)26(2)20(25)29)23-15(24-17)8-11-22-19(28)21(9-12-30-13-10-21)14-6-4-3-5-7-14/h3-7H,8-13H2,1-2H3,(H,22,28)(H,23,24)
InChIKeyPNNRHEMFBDNVTG-UHFFFAOYSA-N
MW411.46 g/mol
LogP0.37
Rot. Bonds5

About N-[2-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)ethyl]-4-phenyloxane-4-carboxamide

N-[2-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)ethyl]-4-phenyloxane-4-carboxamide (PubChem CID 91948039) has the molecular formula C21H25N5O4 and a molecular weight of 411.46 g/mol. Its IUPAC name is N-[2-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)ethyl]-4-phenyloxane-4-carboxamide.

Molecular Properties

Compound NameN-[2-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)ethyl]-4-phenyloxane-4-carboxamide
PubChem CID91948039
Molecular FormulaC21H25N5O4
Molecular Weight411.46 g/mol
Exact Mass411.19
IUPAC NameN-[2-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)ethyl]-4-phenyloxane-4-carboxamide
SMILESCn1c(=O)c2[nH]c(CCNC(=O)C3(c4ccccc4)CCOCC3)nc2n(C)c1=O
InChIInChI=1S/C21H25N5O4/c1-25-17-16(18(27)26(2)20(25)29)23-15(24-17)8-11-22-19(28)21(9-12-30-13-10-21)14-6-4-3-5-7-14/h3-7H,8-13H2,1-2H3,(H,22,28)(H,23,24)
InChIKeyPNNRHEMFBDNVTG-UHFFFAOYSA-N
XLogP0.37
TPSA111.01 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 50.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2-(1H-benzimidazol-2-yl)ethyl]-4-(4-methoxyphenyl)oxane-4-carboxamide
CID 47880329
N-(2-indol-1-ylethyl)-4-phenyloxane-4-carboxamide
CID 56763634
4-phenyl-N-[2-(2-phenylpyrimidin-5-yl)ethyl]oxane-4-carboxamide
CID 91813405
N-[3-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)propyl]-2-oxochromene-3-carboxamide
CID 91948144
N-(1,3-benzodioxol-5-ylmethyl)-3-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)propanamide
CID 91949751
N-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]-4-phenyloxane-4-carboxamide
CID 121087464
N-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)methyl]furan-2-carboxamide
CID 91947970
N-[5-(1H-benzimidazol-2-yl)pentyl]-4-(4-methoxyphenyl)oxane-4-carboxamide
CID 71825902
N-[3-[acetyl(ethyl)amino]propyl]-4-phenyloxane-4-carboxamide
CID 51090712
4-phenyl-N-[2-(4,5,6,7-tetrahydroindazol-1-yl)ethyl]oxane-4-carboxamide
CID 90613860
N-[3-(1H-benzimidazol-2-yl)propyl]-1-methyl-4-phenylpiperidine-4-carboxamide
CID 118768183
8-[2-(4-methoxyphenyl)ethyl]-1,3-dimethyl-7H-purine-2,6-dione
CID 158817113

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)ethyl]-4-phenyloxane-4-carboxamide?
The IUPAC name of N-[2-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)ethyl]-4-phenyloxane-4-carboxamide (CID 91948039) is N-[2-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)ethyl]-4-phenyloxane-4-carboxamide.
What is the SMILES notation for N-[2-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)ethyl]-4-phenyloxane-4-carboxamide?
The canonical SMILES for N-[2-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)ethyl]-4-phenyloxane-4-carboxamide is Cn1c(=O)c2[nH]c(CCNC(=O)C3(c4ccccc4)CCOCC3)nc2n(C)c1=O.
What is the InChIKey of N-[2-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)ethyl]-4-phenyloxane-4-carboxamide?
The InChIKey is PNNRHEMFBDNVTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O4/c1-25-17-16(18(27)26(2)20(25)29)23-15(24-17)8-11-22-19(28)21(9-12-30-13-10-21)14-6-4-3-5-7-14/h3-7H,8-13H2,1-2H3,(H,22,28)(H,23,24).
What are the key properties of N-[2-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)ethyl]-4-phenyloxane-4-carboxamide?
N-[2-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)ethyl]-4-phenyloxane-4-carboxamide has a molecular weight of 411.46 g/mol, XLogP of 0.37, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)ethyl]-4-phenyloxane-4-carboxamide is sourced from PubChem (CID 91948039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).