5-methyl-6-[[(2R,6S)-6-(3-methylphenyl)oxan-2-yl]methylamino]pyrimidine-4-carboxylic acid

C19H23N3O3 — CID 68502402

IUPAC5-methyl-6-[[(2R,6S)-6-(3-methylphenyl)oxan-2-yl]methylamino]pyrimidine-4-carboxylic acid
SMILESCc1cccc([C@@H]2CCC[C@H](CNc3ncnc(C(=O)O)c3C)O2)c1
InChIInChI=1S/C19H23N3O3/c1-12-5-3-6-14(9-12)16-8-4-7-15(25-16)10-20-18-13(2)17(19(23)24)21-11-22-18/h3,5-6,9,11,15-16H,4,7-8,10H2,1-2H3,(H,23,24)(H,20,21,22)/t15-,16+/m1/s1
InChIKeyCTYPWPHUCJYLIZ-CVEARBPZSA-N
MW341.41 g/mol
LogP3.51
Rot. Bonds5

About 5-methyl-6-[[(2R,6S)-6-(3-methylphenyl)oxan-2-yl]methylamino]pyrimidine-4-carboxylic acid

5-methyl-6-[[(2R,6S)-6-(3-methylphenyl)oxan-2-yl]methylamino]pyrimidine-4-carboxylic acid (PubChem CID 68502402) has the molecular formula C19H23N3O3 and a molecular weight of 341.41 g/mol. Its IUPAC name is 5-methyl-6-[[(2R,6S)-6-(3-methylphenyl)oxan-2-yl]methylamino]pyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name5-methyl-6-[[(2R,6S)-6-(3-methylphenyl)oxan-2-yl]methylamino]pyrimidine-4-carboxylic acid
PubChem CID68502402
Molecular FormulaC19H23N3O3
Molecular Weight341.41 g/mol
Exact Mass341.17
IUPAC Name5-methyl-6-[[(2R,6S)-6-(3-methylphenyl)oxan-2-yl]methylamino]pyrimidine-4-carboxylic acid
SMILESCc1cccc([C@@H]2CCC[C@H](CNc3ncnc(C(=O)O)c3C)O2)c1
InChIInChI=1S/C19H23N3O3/c1-12-5-3-6-14(9-12)16-8-4-7-15(25-16)10-20-18-13(2)17(19(23)24)21-11-22-18/h3,5-6,9,11,15-16H,4,7-8,10H2,1-2H3,(H,23,24)(H,20,21,22)/t15-,16+/m1/s1
InChIKeyCTYPWPHUCJYLIZ-CVEARBPZSA-N
XLogP3.51
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 5-methyl-6-[[(2R,6S)-6-(3-methylphenyl)oxan-2-yl]methylamino]pyrimidine-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-methyl-6-[[(2R,6S)-6-(3-methylphenyl)oxan-2-yl]methylamino]pyrimidine-4-carboxylic acid?
The IUPAC name of 5-methyl-6-[[(2R,6S)-6-(3-methylphenyl)oxan-2-yl]methylamino]pyrimidine-4-carboxylic acid (CID 68502402) is 5-methyl-6-[[(2R,6S)-6-(3-methylphenyl)oxan-2-yl]methylamino]pyrimidine-4-carboxylic acid.
What is the SMILES notation for 5-methyl-6-[[(2R,6S)-6-(3-methylphenyl)oxan-2-yl]methylamino]pyrimidine-4-carboxylic acid?
The canonical SMILES for 5-methyl-6-[[(2R,6S)-6-(3-methylphenyl)oxan-2-yl]methylamino]pyrimidine-4-carboxylic acid is Cc1cccc([C@@H]2CCC[C@H](CNc3ncnc(C(=O)O)c3C)O2)c1.
What is the InChIKey of 5-methyl-6-[[(2R,6S)-6-(3-methylphenyl)oxan-2-yl]methylamino]pyrimidine-4-carboxylic acid?
The InChIKey is CTYPWPHUCJYLIZ-CVEARBPZSA-N. The full InChI is InChI=1S/C19H23N3O3/c1-12-5-3-6-14(9-12)16-8-4-7-15(25-16)10-20-18-13(2)17(19(23)24)21-11-22-18/h3,5-6,9,11,15-16H,4,7-8,10H2,1-2H3,(H,23,24)(H,20,21,22)/t15-,16+/m1/s1.
What are the key properties of 5-methyl-6-[[(2R,6S)-6-(3-methylphenyl)oxan-2-yl]methylamino]pyrimidine-4-carboxylic acid?
5-methyl-6-[[(2R,6S)-6-(3-methylphenyl)oxan-2-yl]methylamino]pyrimidine-4-carboxylic acid has a molecular weight of 341.41 g/mol, XLogP of 3.51, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-6-[[(2R,6S)-6-(3-methylphenyl)oxan-2-yl]methylamino]pyrimidine-4-carboxylic acid is sourced from PubChem (CID 68502402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).