2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]pyrimidine-4-carboxylic acid

C9H13N3O5 — CID 107854803

IUPAC2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]pyrimidine-4-carboxylic acid
SMILESO=C(O)c1ccnc(NC(CO)(CO)CO)n1
InChIInChI=1S/C9H13N3O5/c13-3-9(4-14,5-15)12-8-10-2-1-6(11-8)7(16)17/h1-2,13-15H,3-5H2,(H,16,17)(H,10,11,12)
InChIKeyVIHIPJALSOSRPQ-UHFFFAOYSA-N
MW243.22 g/mol
LogP-1.70
Rot. Bonds6

About 2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]pyrimidine-4-carboxylic acid

2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]pyrimidine-4-carboxylic acid (PubChem CID 107854803) has the molecular formula C9H13N3O5 and a molecular weight of 243.22 g/mol. Its IUPAC name is 2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]pyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]pyrimidine-4-carboxylic acid
PubChem CID107854803
Molecular FormulaC9H13N3O5
Molecular Weight243.22 g/mol
Exact Mass243.09
IUPAC Name2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]pyrimidine-4-carboxylic acid
SMILESO=C(O)c1ccnc(NC(CO)(CO)CO)n1
InChIInChI=1S/C9H13N3O5/c13-3-9(4-14,5-15)12-8-10-2-1-6(11-8)7(16)17/h1-2,13-15H,3-5H2,(H,16,17)(H,10,11,12)
InChIKeyVIHIPJALSOSRPQ-UHFFFAOYSA-N
XLogP-1.70
TPSA135.80 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.22
LogP ≤ 5-1.70
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Related Compounds

2-(propan-2-ylamino)pyrimidine-4-carboxylic acid
CID 107553189
2-(cyclopentylamino)pyrimidine-4-carboxylic acid
CID 91076843
2-(2,2-dimethylhydrazinyl)pyrimidine-4-carboxylic acid
CID 107554298
2-(2-methylpropylamino)pyrimidine-4-carboxylic acid
CID 103689466
2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]pyridine-4-carboxylic acid
CID 107853535
2-(2,2,3,3-tetrafluoropropylamino)pyrimidine-4-carboxylic acid
CID 106295661
2-(hydroxymethyl)pyrimidine-4-carboxylic acid
CID 105430018
2-[(1-methylcyclopentyl)amino]pyrimidine-4-carboxylic acid
CID 107553435
2-[(2-fluoro-3-methylbut-2-enyl)amino]pyrimidine-4-carboxylic acid
CID 167956665
2-[(1-methylcyclopropyl)amino]pyrimidine-4-carboxylic acid
CID 107554402
2-[2-(2,2,2-trifluoroethoxy)ethylamino]pyrimidine-4-carboxylic acid
CID 107553989
2-[(5-hydroxy-4-methylpentyl)amino]pyrimidine-4-carboxylic acid
CID 106162730

Frequently Asked Questions

What is the IUPAC name of 2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]pyrimidine-4-carboxylic acid?
The IUPAC name of 2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]pyrimidine-4-carboxylic acid (CID 107854803) is 2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]pyrimidine-4-carboxylic acid.
What is the SMILES notation for 2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]pyrimidine-4-carboxylic acid?
The canonical SMILES for 2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]pyrimidine-4-carboxylic acid is O=C(O)c1ccnc(NC(CO)(CO)CO)n1.
What is the InChIKey of 2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]pyrimidine-4-carboxylic acid?
The InChIKey is VIHIPJALSOSRPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O5/c13-3-9(4-14,5-15)12-8-10-2-1-6(11-8)7(16)17/h1-2,13-15H,3-5H2,(H,16,17)(H,10,11,12).
What are the key properties of 2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]pyrimidine-4-carboxylic acid?
2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]pyrimidine-4-carboxylic acid has a molecular weight of 243.22 g/mol, XLogP of -1.70, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]pyrimidine-4-carboxylic acid is sourced from PubChem (CID 107854803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).