6-(methylamino)-2-[(3-propan-2-ylphenoxy)methyl]pyrimidine-4-carboxylic acid

C16H19N3O3 — CID 82169751

IUPAC6-(methylamino)-2-[(3-propan-2-ylphenoxy)methyl]pyrimidine-4-carboxylic acid
SMILESCNc1cc(C(=O)O)nc(COc2cccc(C(C)C)c2)n1
InChIInChI=1S/C16H19N3O3/c1-10(2)11-5-4-6-12(7-11)22-9-15-18-13(16(20)21)8-14(17-3)19-15/h4-8,10H,9H2,1-3H3,(H,20,21)(H,17,18,19)
InChIKeySENZKWWLWLBJBZ-UHFFFAOYSA-N
MW301.35 g/mol
LogP2.92
Rot. Bonds6

About 6-(methylamino)-2-[(3-propan-2-ylphenoxy)methyl]pyrimidine-4-carboxylic acid

6-(methylamino)-2-[(3-propan-2-ylphenoxy)methyl]pyrimidine-4-carboxylic acid (PubChem CID 82169751) has the molecular formula C16H19N3O3 and a molecular weight of 301.35 g/mol. Its IUPAC name is 6-(methylamino)-2-[(3-propan-2-ylphenoxy)methyl]pyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name6-(methylamino)-2-[(3-propan-2-ylphenoxy)methyl]pyrimidine-4-carboxylic acid
PubChem CID82169751
Molecular FormulaC16H19N3O3
Molecular Weight301.35 g/mol
Exact Mass301.14
IUPAC Name6-(methylamino)-2-[(3-propan-2-ylphenoxy)methyl]pyrimidine-4-carboxylic acid
SMILESCNc1cc(C(=O)O)nc(COc2cccc(C(C)C)c2)n1
InChIInChI=1S/C16H19N3O3/c1-10(2)11-5-4-6-12(7-11)22-9-15-18-13(16(20)21)8-14(17-3)19-15/h4-8,10H,9H2,1-3H3,(H,20,21)(H,17,18,19)
InChIKeySENZKWWLWLBJBZ-UHFFFAOYSA-N
XLogP2.92
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.35
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(3-methoxyphenoxy)methyl]-6-(methylamino)pyrimidine-4-carboxylic acid
CID 82169766
2-[(3-ethylphenoxy)methyl]-6-(methylamino)pyrimidine-4-carboxylic acid
CID 82169750
6-[(3-propan-2-ylphenoxy)methyl]pyridine-2-carbohydrazide
CID 106908816
6-chloro-2-[(3-methylphenoxy)methyl]pyrimidine-4-carboxylic acid
CID 82168817
3-[(3-propan-2-ylphenoxy)methyl]thiophene-2-carboxylic acid
CID 63639324
6-methyl-2-[(3-propan-2-ylphenoxy)methyl]pyrimidin-4-amine
CID 80503642
N,6-dimethyl-2-[(4-propan-2-ylphenoxy)methyl]pyrimidin-4-amine
CID 80654917
2-(benzenesulfonylmethyl)-6-(methylamino)pyrimidine-4-carboxylic acid
CID 82169741
3-chloro-4-[(3-propan-2-ylphenoxy)methyl]benzoic acid
CID 102670114
2-[(4-fluorophenoxy)methyl]-6-(propylamino)pyrimidine-4-carboxylic acid
CID 82169959
6-(3-propan-2-ylphenoxy)pyrazine-2-carboxylic acid
CID 66457073
6-(diethylamino)-2-(phenoxymethyl)pyrimidine-4-carboxylic acid
CID 82170225

Frequently Asked Questions

What is the IUPAC name of 6-(methylamino)-2-[(3-propan-2-ylphenoxy)methyl]pyrimidine-4-carboxylic acid?
The IUPAC name of 6-(methylamino)-2-[(3-propan-2-ylphenoxy)methyl]pyrimidine-4-carboxylic acid (CID 82169751) is 6-(methylamino)-2-[(3-propan-2-ylphenoxy)methyl]pyrimidine-4-carboxylic acid.
What is the SMILES notation for 6-(methylamino)-2-[(3-propan-2-ylphenoxy)methyl]pyrimidine-4-carboxylic acid?
The canonical SMILES for 6-(methylamino)-2-[(3-propan-2-ylphenoxy)methyl]pyrimidine-4-carboxylic acid is CNc1cc(C(=O)O)nc(COc2cccc(C(C)C)c2)n1.
What is the InChIKey of 6-(methylamino)-2-[(3-propan-2-ylphenoxy)methyl]pyrimidine-4-carboxylic acid?
The InChIKey is SENZKWWLWLBJBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O3/c1-10(2)11-5-4-6-12(7-11)22-9-15-18-13(16(20)21)8-14(17-3)19-15/h4-8,10H,9H2,1-3H3,(H,20,21)(H,17,18,19).
What are the key properties of 6-(methylamino)-2-[(3-propan-2-ylphenoxy)methyl]pyrimidine-4-carboxylic acid?
6-(methylamino)-2-[(3-propan-2-ylphenoxy)methyl]pyrimidine-4-carboxylic acid has a molecular weight of 301.35 g/mol, XLogP of 2.92, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(methylamino)-2-[(3-propan-2-ylphenoxy)methyl]pyrimidine-4-carboxylic acid is sourced from PubChem (CID 82169751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).