4-(4-methoxyphenyl)-2-[[(2S)-oxolan-2-yl]methylamino]pyrimidine-5-carboxylic acid

C17H19N3O4 — CID 99738834

IUPAC4-(4-methoxyphenyl)-2-[[(2S)-oxolan-2-yl]methylamino]pyrimidine-5-carboxylic acid
SMILESCOc1ccc(-c2nc(NC[C@@H]3CCCO3)ncc2C(=O)O)cc1
InChIInChI=1S/C17H19N3O4/c1-23-12-6-4-11(5-7-12)15-14(16(21)22)10-19-17(20-15)18-9-13-3-2-8-24-13/h4-7,10,13H,2-3,8-9H2,1H3,(H,21,22)(H,18,19,20)/t13-/m0/s1
InChIKeyHCHITGGJVRLMKD-ZDUSSCGKSA-N
MW329.36 g/mol
LogP2.44
Rot. Bonds6

About 4-(4-methoxyphenyl)-2-[[(2S)-oxolan-2-yl]methylamino]pyrimidine-5-carboxylic acid

4-(4-methoxyphenyl)-2-[[(2S)-oxolan-2-yl]methylamino]pyrimidine-5-carboxylic acid (PubChem CID 99738834) has the molecular formula C17H19N3O4 and a molecular weight of 329.36 g/mol. Its IUPAC name is 4-(4-methoxyphenyl)-2-[[(2S)-oxolan-2-yl]methylamino]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-(4-methoxyphenyl)-2-[[(2S)-oxolan-2-yl]methylamino]pyrimidine-5-carboxylic acid
PubChem CID99738834
Molecular FormulaC17H19N3O4
Molecular Weight329.36 g/mol
Exact Mass329.14
IUPAC Name4-(4-methoxyphenyl)-2-[[(2S)-oxolan-2-yl]methylamino]pyrimidine-5-carboxylic acid
SMILESCOc1ccc(-c2nc(NC[C@@H]3CCCO3)ncc2C(=O)O)cc1
InChIInChI=1S/C17H19N3O4/c1-23-12-6-4-11(5-7-12)15-14(16(21)22)10-19-17(20-15)18-9-13-3-2-8-24-13/h4-7,10,13H,2-3,8-9H2,1H3,(H,21,22)(H,18,19,20)/t13-/m0/s1
InChIKeyHCHITGGJVRLMKD-ZDUSSCGKSA-N
XLogP2.44
TPSA93.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.36
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-(4-methoxyphenyl)-2-[[(2S)-oxolan-2-yl]methylamino]pyrimidine-5-carboxylic acid with MolForge

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Related Compounds

2-(4-methoxyphenyl)-N-[5-(oxolan-2-ylmethylamino)-2-pyridinyl]acetamide
CID 113025395
4-(4-methoxyphenyl)-N-[[(2R)-oxolan-2-yl]methyl]thiadiazole-5-carboxamide
CID 51718226
2-(4-methoxyphenyl)-N-[6-(oxolan-2-ylmethylamino)-3-pyridinyl]acetamide
CID 113010614
2-(4-methoxyphenyl)-6-N-[[(2R)-oxolan-2-yl]methyl]-4-phenylpyrazolo[3,4-d]pyrimidine-3,6-diamine
CID 93128101
N-[(4-methoxyphenyl)methyl]-5-(oxolan-2-ylmethylamino)pyridine-2-carboxamide
CID 109185120
1-[3-(4-methoxyphenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]-N-[[(2R)-oxolan-2-yl]methyl]piperidine-4-carboxamide
CID 92877385
2-(4-methoxyphenyl)-N-[[(2R)-oxolan-2-yl]methyl]quinazolin-4-amine
CID 731357
2-(oxolan-2-ylmethylamino)-N-(4-phenoxyphenyl)pyrimidine-5-carboxamide
CID 109252640
6-oxo-2-[[(2S)-oxolan-2-yl]methylamino]-1H-pyrimidine-5-carboxylic acid
CID 99869074
3-(4-methoxyphenoxy)-N-(oxolan-2-ylmethyl)propanamide
CID 17034638
4-(oxolan-2-ylmethylamino)quinoline-3-carboxylic acid
CID 61339890
N-(oxolan-2-ylmethyl)-2-(oxolan-2-ylmethylamino)pyrimidine-5-carboxamide
CID 109252326

Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxyphenyl)-2-[[(2S)-oxolan-2-yl]methylamino]pyrimidine-5-carboxylic acid?
The IUPAC name of 4-(4-methoxyphenyl)-2-[[(2S)-oxolan-2-yl]methylamino]pyrimidine-5-carboxylic acid (CID 99738834) is 4-(4-methoxyphenyl)-2-[[(2S)-oxolan-2-yl]methylamino]pyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-(4-methoxyphenyl)-2-[[(2S)-oxolan-2-yl]methylamino]pyrimidine-5-carboxylic acid?
The canonical SMILES for 4-(4-methoxyphenyl)-2-[[(2S)-oxolan-2-yl]methylamino]pyrimidine-5-carboxylic acid is COc1ccc(-c2nc(NC[C@@H]3CCCO3)ncc2C(=O)O)cc1.
What is the InChIKey of 4-(4-methoxyphenyl)-2-[[(2S)-oxolan-2-yl]methylamino]pyrimidine-5-carboxylic acid?
The InChIKey is HCHITGGJVRLMKD-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H19N3O4/c1-23-12-6-4-11(5-7-12)15-14(16(21)22)10-19-17(20-15)18-9-13-3-2-8-24-13/h4-7,10,13H,2-3,8-9H2,1H3,(H,21,22)(H,18,19,20)/t13-/m0/s1.
What are the key properties of 4-(4-methoxyphenyl)-2-[[(2S)-oxolan-2-yl]methylamino]pyrimidine-5-carboxylic acid?
4-(4-methoxyphenyl)-2-[[(2S)-oxolan-2-yl]methylamino]pyrimidine-5-carboxylic acid has a molecular weight of 329.36 g/mol, XLogP of 2.44, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxyphenyl)-2-[[(2S)-oxolan-2-yl]methylamino]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 99738834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).