1-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)amino]cycloheptane-1-carboxylic acid

C14H21N3O3 — CID 136958620

IUPAC1-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)amino]cycloheptane-1-carboxylic acid
SMILESCCc1nc(NC2(C(=O)O)CCCCCC2)cc(=O)[nH]1
InChIInChI=1S/C14H21N3O3/c1-2-10-15-11(9-12(18)16-10)17-14(13(19)20)7-5-3-4-6-8-14/h9H,2-8H2,1H3,(H,19,20)(H2,15,16,17,18)
InChIKeyIHZRLSUIYQFPHR-UHFFFAOYSA-N
MW279.34 g/mol
LogP1.92
Rot. Bonds4

About 1-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)amino]cycloheptane-1-carboxylic acid

1-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)amino]cycloheptane-1-carboxylic acid (PubChem CID 136958620) has the molecular formula C14H21N3O3 and a molecular weight of 279.34 g/mol. Its IUPAC name is 1-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)amino]cycloheptane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)amino]cycloheptane-1-carboxylic acid
PubChem CID136958620
Molecular FormulaC14H21N3O3
Molecular Weight279.34 g/mol
Exact Mass279.16
IUPAC Name1-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)amino]cycloheptane-1-carboxylic acid
SMILESCCc1nc(NC2(C(=O)O)CCCCCC2)cc(=O)[nH]1
InChIInChI=1S/C14H21N3O3/c1-2-10-15-11(9-12(18)16-10)17-14(13(19)20)7-5-3-4-6-8-14/h9H,2-8H2,1H3,(H,19,20)(H2,15,16,17,18)
InChIKeyIHZRLSUIYQFPHR-UHFFFAOYSA-N
XLogP1.92
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 51.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)amino]cycloheptane-1-carboxylic acid?
The IUPAC name of 1-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)amino]cycloheptane-1-carboxylic acid (CID 136958620) is 1-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)amino]cycloheptane-1-carboxylic acid.
What is the SMILES notation for 1-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)amino]cycloheptane-1-carboxylic acid?
The canonical SMILES for 1-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)amino]cycloheptane-1-carboxylic acid is CCc1nc(NC2(C(=O)O)CCCCCC2)cc(=O)[nH]1.
What is the InChIKey of 1-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)amino]cycloheptane-1-carboxylic acid?
The InChIKey is IHZRLSUIYQFPHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3/c1-2-10-15-11(9-12(18)16-10)17-14(13(19)20)7-5-3-4-6-8-14/h9H,2-8H2,1H3,(H,19,20)(H2,15,16,17,18).
What are the key properties of 1-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)amino]cycloheptane-1-carboxylic acid?
1-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)amino]cycloheptane-1-carboxylic acid has a molecular weight of 279.34 g/mol, XLogP of 1.92, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)amino]cycloheptane-1-carboxylic acid is sourced from PubChem (CID 136958620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).