3-[2-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]ethyl]benzoic acid

C14H15N3O4 — CID 136958923

IUPAC3-[2-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]ethyl]benzoic acid
SMILESCOc1c(NCCc2cccc(C(=O)O)c2)nc[nH]c1=O
InChIInChI=1S/C14H15N3O4/c1-21-11-12(16-8-17-13(11)18)15-6-5-9-3-2-4-10(7-9)14(19)20/h2-4,7-8H,5-6H2,1H3,(H,19,20)(H2,15,16,17,18)
InChIKeyPSCNORMPDRYZKL-UHFFFAOYSA-N
MW289.29 g/mol
LogP1.13
Rot. Bonds6

About 3-[2-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]ethyl]benzoic acid

3-[2-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]ethyl]benzoic acid (PubChem CID 136958923) has the molecular formula C14H15N3O4 and a molecular weight of 289.29 g/mol. Its IUPAC name is 3-[2-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]ethyl]benzoic acid.

Molecular Properties

Compound Name3-[2-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]ethyl]benzoic acid
PubChem CID136958923
Molecular FormulaC14H15N3O4
Molecular Weight289.29 g/mol
Exact Mass289.11
IUPAC Name3-[2-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]ethyl]benzoic acid
SMILESCOc1c(NCCc2cccc(C(=O)O)c2)nc[nH]c1=O
InChIInChI=1S/C14H15N3O4/c1-21-11-12(16-8-17-13(11)18)15-6-5-9-3-2-4-10(7-9)14(19)20/h2-4,7-8H,5-6H2,1H3,(H,19,20)(H2,15,16,17,18)
InChIKeyPSCNORMPDRYZKL-UHFFFAOYSA-N
XLogP1.13
TPSA104.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.29
LogP ≤ 51.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-[2-[(4-methoxy-3,5-dimethylbenzoyl)amino]ethyl]benzoic acid
CID 120689485
tert-butyl N-[3-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]propyl]carbamate
CID 136977510
3-[2-(thieno[2,3-d]pyrimidin-4-ylamino)ethyl]benzoic acid
CID 63795475
5-methoxy-4-[2-(1H-1,2,4-triazol-5-yl)ethylamino]-1H-pyrimidin-6-one
CID 136975974
5-methoxy-4-[(2-methoxy-2-methylpropyl)amino]-1H-pyrimidin-6-one
CID 136976940
4-(2,2-dimethylbutylamino)-5-methoxy-1H-pyrimidin-6-one
CID 136768849
3-[2-[(2-methoxyacetyl)amino]ethyl]benzoic acid
CID 63795093
3-[2-(pyridin-4-ylamino)ethyl]benzoic acid
CID 55236658
3-[2-(carboxymethylamino)ethyl]benzoic acid
CID 177277751
4-[[2-ethyl-2-(hydroxymethyl)butyl]amino]-5-methoxy-1H-pyrimidin-6-one
CID 136864256
3-[2-(3-methoxyphenyl)ethylamino]-1H-pyrazin-2-one
CID 103702655
4-[(2-ethoxy-2-methylpropyl)amino]-5-methoxy-1H-pyrimidin-6-one
CID 136999429

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]ethyl]benzoic acid?
The IUPAC name of 3-[2-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]ethyl]benzoic acid (CID 136958923) is 3-[2-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]ethyl]benzoic acid.
What is the SMILES notation for 3-[2-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]ethyl]benzoic acid?
The canonical SMILES for 3-[2-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]ethyl]benzoic acid is COc1c(NCCc2cccc(C(=O)O)c2)nc[nH]c1=O.
What is the InChIKey of 3-[2-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]ethyl]benzoic acid?
The InChIKey is PSCNORMPDRYZKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O4/c1-21-11-12(16-8-17-13(11)18)15-6-5-9-3-2-4-10(7-9)14(19)20/h2-4,7-8H,5-6H2,1H3,(H,19,20)(H2,15,16,17,18).
What are the key properties of 3-[2-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]ethyl]benzoic acid?
3-[2-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]ethyl]benzoic acid has a molecular weight of 289.29 g/mol, XLogP of 1.13, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]ethyl]benzoic acid is sourced from PubChem (CID 136958923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).