1-(3,6-dimethyl-4-oxofuro[2,3-d]pyrimidine-5-carbonyl)-4-phenylpiperidine-4-carboxylic acid

C21H21N3O5 — CID 119135716

IUPAC1-(3,6-dimethyl-4-oxofuro[2,3-d]pyrimidine-5-carbonyl)-4-phenylpiperidine-4-carboxylic acid
SMILESCc1oc2ncn(C)c(=O)c2c1C(=O)N1CCC(C(=O)O)(c2ccccc2)CC1
InChIInChI=1S/C21H21N3O5/c1-13-15(16-17(29-13)22-12-23(2)18(16)25)19(26)24-10-8-21(9-11-24,20(27)28)14-6-4-3-5-7-14/h3-7,12H,8-11H2,1-2H3,(H,27,28)
InChIKeyUNRHWKPCQHOLIA-UHFFFAOYSA-N
MW395.42 g/mol
LogP2.09
Rot. Bonds3

About 1-(3,6-dimethyl-4-oxofuro[2,3-d]pyrimidine-5-carbonyl)-4-phenylpiperidine-4-carboxylic acid

1-(3,6-dimethyl-4-oxofuro[2,3-d]pyrimidine-5-carbonyl)-4-phenylpiperidine-4-carboxylic acid (PubChem CID 119135716) has the molecular formula C21H21N3O5 and a molecular weight of 395.42 g/mol. Its IUPAC name is 1-(3,6-dimethyl-4-oxofuro[2,3-d]pyrimidine-5-carbonyl)-4-phenylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-(3,6-dimethyl-4-oxofuro[2,3-d]pyrimidine-5-carbonyl)-4-phenylpiperidine-4-carboxylic acid
PubChem CID119135716
Molecular FormulaC21H21N3O5
Molecular Weight395.42 g/mol
Exact Mass395.15
IUPAC Name1-(3,6-dimethyl-4-oxofuro[2,3-d]pyrimidine-5-carbonyl)-4-phenylpiperidine-4-carboxylic acid
SMILESCc1oc2ncn(C)c(=O)c2c1C(=O)N1CCC(C(=O)O)(c2ccccc2)CC1
InChIInChI=1S/C21H21N3O5/c1-13-15(16-17(29-13)22-12-23(2)18(16)25)19(26)24-10-8-21(9-11-24,20(27)28)14-6-4-3-5-7-14/h3-7,12H,8-11H2,1-2H3,(H,27,28)
InChIKeyUNRHWKPCQHOLIA-UHFFFAOYSA-N
XLogP2.09
TPSA105.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.42
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(3,6-dimethyl-4-oxofuro[2,3-d]pyrimidine-5-carbonyl)-4-phenylpiperidine-4-carboxylic acid?
The IUPAC name of 1-(3,6-dimethyl-4-oxofuro[2,3-d]pyrimidine-5-carbonyl)-4-phenylpiperidine-4-carboxylic acid (CID 119135716) is 1-(3,6-dimethyl-4-oxofuro[2,3-d]pyrimidine-5-carbonyl)-4-phenylpiperidine-4-carboxylic acid.
What is the SMILES notation for 1-(3,6-dimethyl-4-oxofuro[2,3-d]pyrimidine-5-carbonyl)-4-phenylpiperidine-4-carboxylic acid?
The canonical SMILES for 1-(3,6-dimethyl-4-oxofuro[2,3-d]pyrimidine-5-carbonyl)-4-phenylpiperidine-4-carboxylic acid is Cc1oc2ncn(C)c(=O)c2c1C(=O)N1CCC(C(=O)O)(c2ccccc2)CC1.
What is the InChIKey of 1-(3,6-dimethyl-4-oxofuro[2,3-d]pyrimidine-5-carbonyl)-4-phenylpiperidine-4-carboxylic acid?
The InChIKey is UNRHWKPCQHOLIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O5/c1-13-15(16-17(29-13)22-12-23(2)18(16)25)19(26)24-10-8-21(9-11-24,20(27)28)14-6-4-3-5-7-14/h3-7,12H,8-11H2,1-2H3,(H,27,28).
What are the key properties of 1-(3,6-dimethyl-4-oxofuro[2,3-d]pyrimidine-5-carbonyl)-4-phenylpiperidine-4-carboxylic acid?
1-(3,6-dimethyl-4-oxofuro[2,3-d]pyrimidine-5-carbonyl)-4-phenylpiperidine-4-carboxylic acid has a molecular weight of 395.42 g/mol, XLogP of 2.09, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,6-dimethyl-4-oxofuro[2,3-d]pyrimidine-5-carbonyl)-4-phenylpiperidine-4-carboxylic acid is sourced from PubChem (CID 119135716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).