1-[[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]methyl]cycloheptane-1-carboxylic acid

C14H21N3O4 — CID 136972264

IUPAC1-[[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]methyl]cycloheptane-1-carboxylic acid
SMILESCOc1c(NCC2(C(=O)O)CCCCCC2)nc[nH]c1=O
InChIInChI=1S/C14H21N3O4/c1-21-10-11(16-9-17-12(10)18)15-8-14(13(19)20)6-4-2-3-5-7-14/h9H,2-8H2,1H3,(H,19,20)(H2,15,16,17,18)
InChIKeyGUOCGNJSGOTZQL-UHFFFAOYSA-N
MW295.34 g/mol
LogP1.62
Rot. Bonds5

About 1-[[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]methyl]cycloheptane-1-carboxylic acid

1-[[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]methyl]cycloheptane-1-carboxylic acid (PubChem CID 136972264) has the molecular formula C14H21N3O4 and a molecular weight of 295.34 g/mol. Its IUPAC name is 1-[[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]methyl]cycloheptane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]methyl]cycloheptane-1-carboxylic acid
PubChem CID136972264
Molecular FormulaC14H21N3O4
Molecular Weight295.34 g/mol
Exact Mass295.15
IUPAC Name1-[[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]methyl]cycloheptane-1-carboxylic acid
SMILESCOc1c(NCC2(C(=O)O)CCCCCC2)nc[nH]c1=O
InChIInChI=1S/C14H21N3O4/c1-21-10-11(16-9-17-12(10)18)15-8-14(13(19)20)6-4-2-3-5-7-14/h9H,2-8H2,1H3,(H,19,20)(H2,15,16,17,18)
InChIKeyGUOCGNJSGOTZQL-UHFFFAOYSA-N
XLogP1.62
TPSA104.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 51.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]methyl]cycloheptane-1-carboxylic acid?
The IUPAC name of 1-[[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]methyl]cycloheptane-1-carboxylic acid (CID 136972264) is 1-[[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]methyl]cycloheptane-1-carboxylic acid.
What is the SMILES notation for 1-[[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]methyl]cycloheptane-1-carboxylic acid?
The canonical SMILES for 1-[[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]methyl]cycloheptane-1-carboxylic acid is COc1c(NCC2(C(=O)O)CCCCCC2)nc[nH]c1=O.
What is the InChIKey of 1-[[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]methyl]cycloheptane-1-carboxylic acid?
The InChIKey is GUOCGNJSGOTZQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O4/c1-21-10-11(16-9-17-12(10)18)15-8-14(13(19)20)6-4-2-3-5-7-14/h9H,2-8H2,1H3,(H,19,20)(H2,15,16,17,18).
What are the key properties of 1-[[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]methyl]cycloheptane-1-carboxylic acid?
1-[[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]methyl]cycloheptane-1-carboxylic acid has a molecular weight of 295.34 g/mol, XLogP of 1.62, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]methyl]cycloheptane-1-carboxylic acid is sourced from PubChem (CID 136972264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).