5-methoxy-6-[[6-(4-methylphenyl)oxan-2-yl]methylamino]pyrimidine-4-carboxylic acid

C19H23N3O4 — CID 123487680

IUPAC5-methoxy-6-[[6-(4-methylphenyl)oxan-2-yl]methylamino]pyrimidine-4-carboxylic acid
SMILESCOc1c(NCC2CCCC(c3ccc(C)cc3)O2)ncnc1C(=O)O
InChIInChI=1S/C19H23N3O4/c1-12-6-8-13(9-7-12)15-5-3-4-14(26-15)10-20-18-17(25-2)16(19(23)24)21-11-22-18/h6-9,11,14-15H,3-5,10H2,1-2H3,(H,23,24)(H,20,21,22)
InChIKeyYBGGUFWRHOPJBI-UHFFFAOYSA-N
MW357.41 g/mol
LogP3.21
Rot. Bonds6

About 5-methoxy-6-[[6-(4-methylphenyl)oxan-2-yl]methylamino]pyrimidine-4-carboxylic acid

5-methoxy-6-[[6-(4-methylphenyl)oxan-2-yl]methylamino]pyrimidine-4-carboxylic acid (PubChem CID 123487680) has the molecular formula C19H23N3O4 and a molecular weight of 357.41 g/mol. Its IUPAC name is 5-methoxy-6-[[6-(4-methylphenyl)oxan-2-yl]methylamino]pyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name5-methoxy-6-[[6-(4-methylphenyl)oxan-2-yl]methylamino]pyrimidine-4-carboxylic acid
PubChem CID123487680
Molecular FormulaC19H23N3O4
Molecular Weight357.41 g/mol
Exact Mass357.17
IUPAC Name5-methoxy-6-[[6-(4-methylphenyl)oxan-2-yl]methylamino]pyrimidine-4-carboxylic acid
SMILESCOc1c(NCC2CCCC(c3ccc(C)cc3)O2)ncnc1C(=O)O
InChIInChI=1S/C19H23N3O4/c1-12-6-8-13(9-7-12)15-5-3-4-14(26-15)10-20-18-17(25-2)16(19(23)24)21-11-22-18/h6-9,11,14-15H,3-5,10H2,1-2H3,(H,23,24)(H,20,21,22)
InChIKeyYBGGUFWRHOPJBI-UHFFFAOYSA-N
XLogP3.21
TPSA93.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-methoxy-6-[[6-(4-methylphenyl)oxan-2-yl]methylamino]pyrimidine-4-carboxylic acid?
The IUPAC name of 5-methoxy-6-[[6-(4-methylphenyl)oxan-2-yl]methylamino]pyrimidine-4-carboxylic acid (CID 123487680) is 5-methoxy-6-[[6-(4-methylphenyl)oxan-2-yl]methylamino]pyrimidine-4-carboxylic acid.
What is the SMILES notation for 5-methoxy-6-[[6-(4-methylphenyl)oxan-2-yl]methylamino]pyrimidine-4-carboxylic acid?
The canonical SMILES for 5-methoxy-6-[[6-(4-methylphenyl)oxan-2-yl]methylamino]pyrimidine-4-carboxylic acid is COc1c(NCC2CCCC(c3ccc(C)cc3)O2)ncnc1C(=O)O.
What is the InChIKey of 5-methoxy-6-[[6-(4-methylphenyl)oxan-2-yl]methylamino]pyrimidine-4-carboxylic acid?
The InChIKey is YBGGUFWRHOPJBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O4/c1-12-6-8-13(9-7-12)15-5-3-4-14(26-15)10-20-18-17(25-2)16(19(23)24)21-11-22-18/h6-9,11,14-15H,3-5,10H2,1-2H3,(H,23,24)(H,20,21,22).
What are the key properties of 5-methoxy-6-[[6-(4-methylphenyl)oxan-2-yl]methylamino]pyrimidine-4-carboxylic acid?
5-methoxy-6-[[6-(4-methylphenyl)oxan-2-yl]methylamino]pyrimidine-4-carboxylic acid has a molecular weight of 357.41 g/mol, XLogP of 3.21, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-6-[[6-(4-methylphenyl)oxan-2-yl]methylamino]pyrimidine-4-carboxylic acid is sourced from PubChem (CID 123487680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).