3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(4-methoxyphenyl)methyl]propanamide

C18H21N5O4 — CID 6494603

IUPAC3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(4-methoxyphenyl)methyl]propanamide
SMILESCOc1ccc(CNC(=O)CCn2cnc3c2c(=O)n(C)c(=O)n3C)cc1
InChIInChI=1S/C18H21N5O4/c1-21-16-15(17(25)22(2)18(21)26)23(11-20-16)9-8-14(24)19-10-12-4-6-13(27-3)7-5-12/h4-7,11H,8-10H2,1-3H3,(H,19,24)
InChIKeyBXADQPPNATUJQC-UHFFFAOYSA-N
MW371.40 g/mol
LogP0.15
Rot. Bonds6

About 3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(4-methoxyphenyl)methyl]propanamide

3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(4-methoxyphenyl)methyl]propanamide (PubChem CID 6494603) has the molecular formula C18H21N5O4 and a molecular weight of 371.40 g/mol. Its IUPAC name is 3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(4-methoxyphenyl)methyl]propanamide.

Molecular Properties

Compound Name3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(4-methoxyphenyl)methyl]propanamide
PubChem CID6494603
Molecular FormulaC18H21N5O4
Molecular Weight371.40 g/mol
Exact Mass371.16
IUPAC Name3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(4-methoxyphenyl)methyl]propanamide
SMILESCOc1ccc(CNC(=O)CCn2cnc3c2c(=O)n(C)c(=O)n3C)cc1
InChIInChI=1S/C18H21N5O4/c1-21-16-15(17(25)22(2)18(21)26)23(11-20-16)9-8-14(24)19-10-12-4-6-13(27-3)7-5-12/h4-7,11H,8-10H2,1-3H3,(H,19,24)
InChIKeyBXADQPPNATUJQC-UHFFFAOYSA-N
XLogP0.15
TPSA100.15 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.40
LogP ≤ 50.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-[(2,5-dimethoxyphenyl)methyl]-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanamide
CID 33103949
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]acetamide
CID 34500300
4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[[4-(2-methylpropanoylamino)phenyl]methyl]butanamide
CID 55510284
7-[8-(4-methoxyphenyl)-8-oxooctyl]-1,3-dimethylpurine-2,6-dione
CID 10835498
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-(thiophen-3-ylmethyl)butanamide
CID 55688518
3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[[2-(2-methylimidazol-1-yl)-4-pyridinyl]methyl]propanamide
CID 51115820
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(4-sulfamoylphenyl)methyl]acetamide
CID 3145052
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(1S,2S)-2-(4-methoxyphenyl)cyclopropyl]acetamide
CID 122635820
N-tert-butyl-3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanamide
CID 6458777
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[1-(4-methoxyphenyl)propyl]acetamide
CID 78798523
1,3-dimethyl-7-(3-oxobutyl)purine-2,6-dione
CID 10634405

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(4-methoxyphenyl)methyl]propanamide?
The IUPAC name of 3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(4-methoxyphenyl)methyl]propanamide (CID 6494603) is 3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(4-methoxyphenyl)methyl]propanamide.
What is the SMILES notation for 3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(4-methoxyphenyl)methyl]propanamide?
The canonical SMILES for 3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(4-methoxyphenyl)methyl]propanamide is COc1ccc(CNC(=O)CCn2cnc3c2c(=O)n(C)c(=O)n3C)cc1.
What is the InChIKey of 3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(4-methoxyphenyl)methyl]propanamide?
The InChIKey is BXADQPPNATUJQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O4/c1-21-16-15(17(25)22(2)18(21)26)23(11-20-16)9-8-14(24)19-10-12-4-6-13(27-3)7-5-12/h4-7,11H,8-10H2,1-3H3,(H,19,24).
What are the key properties of 3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(4-methoxyphenyl)methyl]propanamide?
3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(4-methoxyphenyl)methyl]propanamide has a molecular weight of 371.40 g/mol, XLogP of 0.15, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(4-methoxyphenyl)methyl]propanamide is sourced from PubChem (CID 6494603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).