4-[[2-ethyl-2-(hydroxymethyl)butyl]amino]pyrimidine-5-carboxylic acid

C12H19N3O3 — CID 114214902

IUPAC4-[[2-ethyl-2-(hydroxymethyl)butyl]amino]pyrimidine-5-carboxylic acid
SMILESCCC(CC)(CO)CNc1ncncc1C(=O)O
InChIInChI=1S/C12H19N3O3/c1-3-12(4-2,7-16)6-14-10-9(11(17)18)5-13-8-15-10/h5,8,16H,3-4,6-7H2,1-2H3,(H,17,18)(H,13,14,15)
InChIKeyAQGKVKIBPCCRSN-UHFFFAOYSA-N
MW253.30 g/mol
LogP1.39
Rot. Bonds7

About 4-[[2-ethyl-2-(hydroxymethyl)butyl]amino]pyrimidine-5-carboxylic acid

4-[[2-ethyl-2-(hydroxymethyl)butyl]amino]pyrimidine-5-carboxylic acid (PubChem CID 114214902) has the molecular formula C12H19N3O3 and a molecular weight of 253.30 g/mol. Its IUPAC name is 4-[[2-ethyl-2-(hydroxymethyl)butyl]amino]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-[[2-ethyl-2-(hydroxymethyl)butyl]amino]pyrimidine-5-carboxylic acid
PubChem CID114214902
Molecular FormulaC12H19N3O3
Molecular Weight253.30 g/mol
Exact Mass253.14
IUPAC Name4-[[2-ethyl-2-(hydroxymethyl)butyl]amino]pyrimidine-5-carboxylic acid
SMILESCCC(CC)(CO)CNc1ncncc1C(=O)O
InChIInChI=1S/C12H19N3O3/c1-3-12(4-2,7-16)6-14-10-9(11(17)18)5-13-8-15-10/h5,8,16H,3-4,6-7H2,1-2H3,(H,17,18)(H,13,14,15)
InChIKeyAQGKVKIBPCCRSN-UHFFFAOYSA-N
XLogP1.39
TPSA95.34 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 51.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-(2-methylpropylamino)pyrimidine-5-carboxylic acid
CID 28905979
2-ethyl-2-[(pyrimidin-5-ylamino)methyl]butan-1-ol
CID 107588244
2-[[2-ethyl-2-(hydroxymethyl)butyl]amino]pyridine-3-carboxamide
CID 113334693
4-[[3-(diethylamino)-3-oxopropyl]amino]pyrimidine-5-carboxylic acid
CID 114214618
4-(hydroxyamino)pyrimidine-5-carboxylic acid
CID 127018723
4-[(1-ethylcyclopentyl)methylamino]pyrimidine-5-carboxylic acid
CID 114214842
4-(2,2,2-trifluoroethylamino)pyrimidine-5-carboxamide
CID 90839382
4-[2-[methyl(methylsulfonyl)amino]ethylamino]pyrimidine-5-carboxylic acid
CID 72891695
3-[[2-ethyl-2-(hydroxymethyl)butyl]amino]-2-methylbenzoic acid
CID 81413532
4-[(2,5-dimethylphenyl)methylamino]pyrimidine-5-carboxylic acid
CID 115148925
4-[(1,4-dimethylpiperidin-4-yl)methylamino]pyrimidine-5-carboxylic acid
CID 114214734
4-[2-(2-methylphenyl)ethylamino]pyrimidine-5-carboxylic acid
CID 115148987

Frequently Asked Questions

What is the IUPAC name of 4-[[2-ethyl-2-(hydroxymethyl)butyl]amino]pyrimidine-5-carboxylic acid?
The IUPAC name of 4-[[2-ethyl-2-(hydroxymethyl)butyl]amino]pyrimidine-5-carboxylic acid (CID 114214902) is 4-[[2-ethyl-2-(hydroxymethyl)butyl]amino]pyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-[[2-ethyl-2-(hydroxymethyl)butyl]amino]pyrimidine-5-carboxylic acid?
The canonical SMILES for 4-[[2-ethyl-2-(hydroxymethyl)butyl]amino]pyrimidine-5-carboxylic acid is CCC(CC)(CO)CNc1ncncc1C(=O)O.
What is the InChIKey of 4-[[2-ethyl-2-(hydroxymethyl)butyl]amino]pyrimidine-5-carboxylic acid?
The InChIKey is AQGKVKIBPCCRSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O3/c1-3-12(4-2,7-16)6-14-10-9(11(17)18)5-13-8-15-10/h5,8,16H,3-4,6-7H2,1-2H3,(H,17,18)(H,13,14,15).
What are the key properties of 4-[[2-ethyl-2-(hydroxymethyl)butyl]amino]pyrimidine-5-carboxylic acid?
4-[[2-ethyl-2-(hydroxymethyl)butyl]amino]pyrimidine-5-carboxylic acid has a molecular weight of 253.30 g/mol, XLogP of 1.39, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-ethyl-2-(hydroxymethyl)butyl]amino]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 114214902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).