2-(4-methylpiperazin-1-yl)-6-(oxetan-3-ylamino)pyrimidine-4-carboxylic acid

C13H19N5O3 — CID 162458584

IUPAC2-(4-methylpiperazin-1-yl)-6-(oxetan-3-ylamino)pyrimidine-4-carboxylic acid
SMILESCN1CCN(c2nc(NC3COC3)cc(C(=O)O)n2)CC1
InChIInChI=1S/C13H19N5O3/c1-17-2-4-18(5-3-17)13-15-10(12(19)20)6-11(16-13)14-9-7-21-8-9/h6,9H,2-5,7-8H2,1H3,(H,19,20)(H,14,15,16)
InChIKeyBVJFHBQFILDVHK-UHFFFAOYSA-N
MW293.33 g/mol
LogP-0.26
Rot. Bonds4

About 2-(4-methylpiperazin-1-yl)-6-(oxetan-3-ylamino)pyrimidine-4-carboxylic acid

2-(4-methylpiperazin-1-yl)-6-(oxetan-3-ylamino)pyrimidine-4-carboxylic acid (PubChem CID 162458584) has the molecular formula C13H19N5O3 and a molecular weight of 293.33 g/mol. Its IUPAC name is 2-(4-methylpiperazin-1-yl)-6-(oxetan-3-ylamino)pyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name2-(4-methylpiperazin-1-yl)-6-(oxetan-3-ylamino)pyrimidine-4-carboxylic acid
PubChem CID162458584
Molecular FormulaC13H19N5O3
Molecular Weight293.33 g/mol
Exact Mass293.15
IUPAC Name2-(4-methylpiperazin-1-yl)-6-(oxetan-3-ylamino)pyrimidine-4-carboxylic acid
SMILESCN1CCN(c2nc(NC3COC3)cc(C(=O)O)n2)CC1
InChIInChI=1S/C13H19N5O3/c1-17-2-4-18(5-3-17)13-15-10(12(19)20)6-11(16-13)14-9-7-21-8-9/h6,9H,2-5,7-8H2,1H3,(H,19,20)(H,14,15,16)
InChIKeyBVJFHBQFILDVHK-UHFFFAOYSA-N
XLogP-0.26
TPSA90.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.33
LogP ≤ 5-0.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methylpiperazin-1-yl)-6-(oxetan-3-ylamino)pyrimidine-4-carboxylic acid?
The IUPAC name of 2-(4-methylpiperazin-1-yl)-6-(oxetan-3-ylamino)pyrimidine-4-carboxylic acid (CID 162458584) is 2-(4-methylpiperazin-1-yl)-6-(oxetan-3-ylamino)pyrimidine-4-carboxylic acid.
What is the SMILES notation for 2-(4-methylpiperazin-1-yl)-6-(oxetan-3-ylamino)pyrimidine-4-carboxylic acid?
The canonical SMILES for 2-(4-methylpiperazin-1-yl)-6-(oxetan-3-ylamino)pyrimidine-4-carboxylic acid is CN1CCN(c2nc(NC3COC3)cc(C(=O)O)n2)CC1.
What is the InChIKey of 2-(4-methylpiperazin-1-yl)-6-(oxetan-3-ylamino)pyrimidine-4-carboxylic acid?
The InChIKey is BVJFHBQFILDVHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N5O3/c1-17-2-4-18(5-3-17)13-15-10(12(19)20)6-11(16-13)14-9-7-21-8-9/h6,9H,2-5,7-8H2,1H3,(H,19,20)(H,14,15,16).
What are the key properties of 2-(4-methylpiperazin-1-yl)-6-(oxetan-3-ylamino)pyrimidine-4-carboxylic acid?
2-(4-methylpiperazin-1-yl)-6-(oxetan-3-ylamino)pyrimidine-4-carboxylic acid has a molecular weight of 293.33 g/mol, XLogP of -0.26, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylpiperazin-1-yl)-6-(oxetan-3-ylamino)pyrimidine-4-carboxylic acid is sourced from PubChem (CID 162458584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).