4-(3-methoxyphenyl)-2-(pyridin-4-ylmethylamino)pyrimidine-5-carboxylic acid

C18H16N4O3 — CID 91905885

IUPAC4-(3-methoxyphenyl)-2-(pyridin-4-ylmethylamino)pyrimidine-5-carboxylic acid
SMILESCOc1cccc(-c2nc(NCc3ccncc3)ncc2C(=O)O)c1
InChIInChI=1S/C18H16N4O3/c1-25-14-4-2-3-13(9-14)16-15(17(23)24)11-21-18(22-16)20-10-12-5-7-19-8-6-12/h2-9,11H,10H2,1H3,(H,23,24)(H,20,21,22)
InChIKeyVZSWPLSRXDGJRF-UHFFFAOYSA-N
MW336.35 g/mol
LogP2.86
Rot. Bonds6

About 4-(3-methoxyphenyl)-2-(pyridin-4-ylmethylamino)pyrimidine-5-carboxylic acid

4-(3-methoxyphenyl)-2-(pyridin-4-ylmethylamino)pyrimidine-5-carboxylic acid (PubChem CID 91905885) has the molecular formula C18H16N4O3 and a molecular weight of 336.35 g/mol. Its IUPAC name is 4-(3-methoxyphenyl)-2-(pyridin-4-ylmethylamino)pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-(3-methoxyphenyl)-2-(pyridin-4-ylmethylamino)pyrimidine-5-carboxylic acid
PubChem CID91905885
Molecular FormulaC18H16N4O3
Molecular Weight336.35 g/mol
Exact Mass336.12
IUPAC Name4-(3-methoxyphenyl)-2-(pyridin-4-ylmethylamino)pyrimidine-5-carboxylic acid
SMILESCOc1cccc(-c2nc(NCc3ccncc3)ncc2C(=O)O)c1
InChIInChI=1S/C18H16N4O3/c1-25-14-4-2-3-13(9-14)16-15(17(23)24)11-21-18(22-16)20-10-12-5-7-19-8-6-12/h2-9,11H,10H2,1H3,(H,23,24)(H,20,21,22)
InChIKeyVZSWPLSRXDGJRF-UHFFFAOYSA-N
XLogP2.86
TPSA97.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.35
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(3-methoxyphenyl)-2-(pyridin-4-ylmethylamino)pyrimidine-5-carboxylic acid?
The IUPAC name of 4-(3-methoxyphenyl)-2-(pyridin-4-ylmethylamino)pyrimidine-5-carboxylic acid (CID 91905885) is 4-(3-methoxyphenyl)-2-(pyridin-4-ylmethylamino)pyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-(3-methoxyphenyl)-2-(pyridin-4-ylmethylamino)pyrimidine-5-carboxylic acid?
The canonical SMILES for 4-(3-methoxyphenyl)-2-(pyridin-4-ylmethylamino)pyrimidine-5-carboxylic acid is COc1cccc(-c2nc(NCc3ccncc3)ncc2C(=O)O)c1.
What is the InChIKey of 4-(3-methoxyphenyl)-2-(pyridin-4-ylmethylamino)pyrimidine-5-carboxylic acid?
The InChIKey is VZSWPLSRXDGJRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O3/c1-25-14-4-2-3-13(9-14)16-15(17(23)24)11-21-18(22-16)20-10-12-5-7-19-8-6-12/h2-9,11H,10H2,1H3,(H,23,24)(H,20,21,22).
What are the key properties of 4-(3-methoxyphenyl)-2-(pyridin-4-ylmethylamino)pyrimidine-5-carboxylic acid?
4-(3-methoxyphenyl)-2-(pyridin-4-ylmethylamino)pyrimidine-5-carboxylic acid has a molecular weight of 336.35 g/mol, XLogP of 2.86, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methoxyphenyl)-2-(pyridin-4-ylmethylamino)pyrimidine-5-carboxylic acid is sourced from PubChem (CID 91905885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).