2-[(2S)-2-(hydroxymethyl)-4-[5-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]pyrimidin-2-yl]piperazin-1-yl]pyrimidine-5-carboxylic acid

C21H28N6O5 — CID 159332109

IUPAC2-[(2S)-2-(hydroxymethyl)-4-[5-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]pyrimidin-2-yl]piperazin-1-yl]pyrimidine-5-carboxylic acid
SMILESCC(C)(C)OC(=O)CCc1cnc(N2CCN(c3ncc(C(=O)O)cn3)[C@H](CO)C2)nc1
InChIInChI=1S/C21H28N6O5/c1-21(2,3)32-17(29)5-4-14-8-22-19(23-9-14)26-6-7-27(16(12-26)13-28)20-24-10-15(11-25-20)18(30)31/h8-11,16,28H,4-7,12-13H2,1-3H3,(H,30,31)/t16-/m0/s1
InChIKeyLFBXBJUUTQUITE-INIZCTEOSA-N
MW444.49 g/mol
LogP0.93
Rot. Bonds7

About 2-[(2S)-2-(hydroxymethyl)-4-[5-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]pyrimidin-2-yl]piperazin-1-yl]pyrimidine-5-carboxylic acid

2-[(2S)-2-(hydroxymethyl)-4-[5-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]pyrimidin-2-yl]piperazin-1-yl]pyrimidine-5-carboxylic acid (PubChem CID 159332109) has the molecular formula C21H28N6O5 and a molecular weight of 444.49 g/mol. Its IUPAC name is 2-[(2S)-2-(hydroxymethyl)-4-[5-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]pyrimidin-2-yl]piperazin-1-yl]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2-[(2S)-2-(hydroxymethyl)-4-[5-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]pyrimidin-2-yl]piperazin-1-yl]pyrimidine-5-carboxylic acid
PubChem CID159332109
Molecular FormulaC21H28N6O5
Molecular Weight444.49 g/mol
Exact Mass444.21
IUPAC Name2-[(2S)-2-(hydroxymethyl)-4-[5-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]pyrimidin-2-yl]piperazin-1-yl]pyrimidine-5-carboxylic acid
SMILESCC(C)(C)OC(=O)CCc1cnc(N2CCN(c3ncc(C(=O)O)cn3)[C@H](CO)C2)nc1
InChIInChI=1S/C21H28N6O5/c1-21(2,3)32-17(29)5-4-14-8-22-19(23-9-14)26-6-7-27(16(12-26)13-28)20-24-10-15(11-25-20)18(30)31/h8-11,16,28H,4-7,12-13H2,1-3H3,(H,30,31)/t16-/m0/s1
InChIKeyLFBXBJUUTQUITE-INIZCTEOSA-N
XLogP0.93
TPSA141.87 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.49
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

2-(4'-beta-Hydroxyethyl-piperazino)-5-oxo-8-ethyl-5,8-dihydro-pyrido(2,3-d)pyrimidine-6-carboxylic acid
CID 12850763
8-(2-Hydroxyethyl)-2-(4-methylpiperazin-1-yl)-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid
CID 12917698
Ethyl 5,8-dihydro-8-(2-hydroxyethyl)-2-(4-methyl-1-piperazinyl)-5-oxopyrido[2,3-d]pyrimidine-6-carboxylate
CID 15574554
8-Cyclopropyl-2-morpholin-4-yl-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid
CID 20256970
8-Ethyl-2-[4-(2-hydroxypropyl)piperazin-1-yl]-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid
CID 21532586
(Z)-3-methoxy-2-[(2-morpholin-4-ylpyrimidin-5-yl)methyl]prop-2-enoic acid
CID 21936284
2-[4-(2-Hydroxyethyl)piperazin-1-yl]-8-methyl-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid
CID 22756828
2-(4'-beta-Hydroxyethyl-piperazino)-5-oxo-6-carbethoxy-8-ethylpyrido(2,3-d)pyrimidine
CID 22756834
Ethyl 2-[4-(2-hydroxyethyl)piperazin-1-yl]-8-methyl-5-oxopyrido[2,3-d]pyrimidine-6-carboxylate;dihydrate
CID 22756842
8-Cyclopropyl-2-[4-(2-hydroxyethyl)piperazin-1-yl]-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid
CID 53788800
8-Ethyl-5-oxo-2-(4-propan-2-ylpiperazin-1-yl)pyrido[2,3-d]pyrimidine-6-carboxylic acid
CID 58277162
8-Methyl-5-oxo-2-(4-propan-2-ylpiperazin-1-yl)pyrido[2,3-d]pyrimidine-6-carboxylic acid
CID 58277202

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-(hydroxymethyl)-4-[5-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]pyrimidin-2-yl]piperazin-1-yl]pyrimidine-5-carboxylic acid?
The IUPAC name of 2-[(2S)-2-(hydroxymethyl)-4-[5-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]pyrimidin-2-yl]piperazin-1-yl]pyrimidine-5-carboxylic acid (CID 159332109) is 2-[(2S)-2-(hydroxymethyl)-4-[5-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]pyrimidin-2-yl]piperazin-1-yl]pyrimidine-5-carboxylic acid.
What is the SMILES notation for 2-[(2S)-2-(hydroxymethyl)-4-[5-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]pyrimidin-2-yl]piperazin-1-yl]pyrimidine-5-carboxylic acid?
The canonical SMILES for 2-[(2S)-2-(hydroxymethyl)-4-[5-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]pyrimidin-2-yl]piperazin-1-yl]pyrimidine-5-carboxylic acid is CC(C)(C)OC(=O)CCc1cnc(N2CCN(c3ncc(C(=O)O)cn3)[C@H](CO)C2)nc1.
What is the InChIKey of 2-[(2S)-2-(hydroxymethyl)-4-[5-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]pyrimidin-2-yl]piperazin-1-yl]pyrimidine-5-carboxylic acid?
The InChIKey is LFBXBJUUTQUITE-INIZCTEOSA-N. The full InChI is InChI=1S/C21H28N6O5/c1-21(2,3)32-17(29)5-4-14-8-22-19(23-9-14)26-6-7-27(16(12-26)13-28)20-24-10-15(11-25-20)18(30)31/h8-11,16,28H,4-7,12-13H2,1-3H3,(H,30,31)/t16-/m0/s1.
What are the key properties of 2-[(2S)-2-(hydroxymethyl)-4-[5-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]pyrimidin-2-yl]piperazin-1-yl]pyrimidine-5-carboxylic acid?
2-[(2S)-2-(hydroxymethyl)-4-[5-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]pyrimidin-2-yl]piperazin-1-yl]pyrimidine-5-carboxylic acid has a molecular weight of 444.49 g/mol, XLogP of 0.93, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-(hydroxymethyl)-4-[5-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]pyrimidin-2-yl]piperazin-1-yl]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 159332109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).