2-[[(2S)-1-hydroxy-3-methoxypropan-2-yl]amino]pyrimidine-5-carboxylic acid

C9H13N3O4 — CID 167880425

IUPAC2-[[(2S)-1-hydroxy-3-methoxypropan-2-yl]amino]pyrimidine-5-carboxylic acid
SMILESCOC[C@H](CO)Nc1ncc(C(=O)O)cn1
InChIInChI=1S/C9H13N3O4/c1-16-5-7(4-13)12-9-10-2-6(3-11-9)8(14)15/h2-3,7,13H,4-5H2,1H3,(H,14,15)(H,10,11,12)/t7-/m0/s1
InChIKeyPPJRSQXNTVDXLX-ZETCQYMHSA-N
MW227.22 g/mol
LogP-0.41
Rot. Bonds6

About 2-[[(2S)-1-hydroxy-3-methoxypropan-2-yl]amino]pyrimidine-5-carboxylic acid

2-[[(2S)-1-hydroxy-3-methoxypropan-2-yl]amino]pyrimidine-5-carboxylic acid (PubChem CID 167880425) has the molecular formula C9H13N3O4 and a molecular weight of 227.22 g/mol. Its IUPAC name is 2-[[(2S)-1-hydroxy-3-methoxypropan-2-yl]amino]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2-[[(2S)-1-hydroxy-3-methoxypropan-2-yl]amino]pyrimidine-5-carboxylic acid
PubChem CID167880425
Molecular FormulaC9H13N3O4
Molecular Weight227.22 g/mol
Exact Mass227.09
IUPAC Name2-[[(2S)-1-hydroxy-3-methoxypropan-2-yl]amino]pyrimidine-5-carboxylic acid
SMILESCOC[C@H](CO)Nc1ncc(C(=O)O)cn1
InChIInChI=1S/C9H13N3O4/c1-16-5-7(4-13)12-9-10-2-6(3-11-9)8(14)15/h2-3,7,13H,4-5H2,1H3,(H,14,15)(H,10,11,12)/t7-/m0/s1
InChIKeyPPJRSQXNTVDXLX-ZETCQYMHSA-N
XLogP-0.41
TPSA104.57 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.22
LogP ≤ 5-0.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

5-[(1-hydroxy-3-methoxypropan-2-yl)amino]pyrazine-2-carboxylic acid
CID 106190134
3-[(1-hydroxy-3-methoxypropan-2-yl)amino]pyrazine-2-carboxylic acid
CID 106197957
2-(1,1-difluoropropan-2-ylamino)pyrimidine-5-carboxylic acid
CID 127020420
2-(2-methoxyethoxy)pyrimidine-5-carboxylic acid
CID 66570813
3-methoxy-2-[(5-methylpyrimidin-2-yl)amino]propanoic acid
CID 81078067
2-[(1-hydroxy-3-methoxypropan-2-yl)amino]-5-nitropyridine-3-carboxylic acid
CID 106190136
2-[(5-methoxypyrimidin-2-yl)amino]butan-1-ol
CID 114600360
3-[[(1-hydroxy-3-methoxypropan-2-yl)amino]methyl]benzoic acid
CID 106191012
4-[(1-hydroxy-3-methoxypropan-2-yl)amino]-2-methylbenzoic acid
CID 106190150
2-[(5,6-dimethylpyrazin-2-yl)amino]-3-methoxypropan-1-ol
CID 106186351
5-chloro-6-(1-methoxybutan-2-ylcarbamoyl)pyridine-3-carboxylic acid
CID 166390972
5-amino-6-[(3-methoxy-2-methylpropyl)amino]pyridine-3-carboxylic acid
CID 81439410

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-1-hydroxy-3-methoxypropan-2-yl]amino]pyrimidine-5-carboxylic acid?
The IUPAC name of 2-[[(2S)-1-hydroxy-3-methoxypropan-2-yl]amino]pyrimidine-5-carboxylic acid (CID 167880425) is 2-[[(2S)-1-hydroxy-3-methoxypropan-2-yl]amino]pyrimidine-5-carboxylic acid.
What is the SMILES notation for 2-[[(2S)-1-hydroxy-3-methoxypropan-2-yl]amino]pyrimidine-5-carboxylic acid?
The canonical SMILES for 2-[[(2S)-1-hydroxy-3-methoxypropan-2-yl]amino]pyrimidine-5-carboxylic acid is COC[C@H](CO)Nc1ncc(C(=O)O)cn1.
What is the InChIKey of 2-[[(2S)-1-hydroxy-3-methoxypropan-2-yl]amino]pyrimidine-5-carboxylic acid?
The InChIKey is PPJRSQXNTVDXLX-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H13N3O4/c1-16-5-7(4-13)12-9-10-2-6(3-11-9)8(14)15/h2-3,7,13H,4-5H2,1H3,(H,14,15)(H,10,11,12)/t7-/m0/s1.
What are the key properties of 2-[[(2S)-1-hydroxy-3-methoxypropan-2-yl]amino]pyrimidine-5-carboxylic acid?
2-[[(2S)-1-hydroxy-3-methoxypropan-2-yl]amino]pyrimidine-5-carboxylic acid has a molecular weight of 227.22 g/mol, XLogP of -0.41, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-1-hydroxy-3-methoxypropan-2-yl]amino]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 167880425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).