1-[4-[4-tert-butyl-6-(oxetan-3-ylamino)pyrimidin-2-yl]piperazin-1-yl]propan-1-one

C18H29N5O2 — CID 118546942

IUPAC1-[4-[4-tert-butyl-6-(oxetan-3-ylamino)pyrimidin-2-yl]piperazin-1-yl]propan-1-one
SMILESCCC(=O)N1CCN(c2nc(NC3COC3)cc(C(C)(C)C)n2)CC1
InChIInChI=1S/C18H29N5O2/c1-5-16(24)22-6-8-23(9-7-22)17-20-14(18(2,3)4)10-15(21-17)19-13-11-25-12-13/h10,13H,5-9,11-12H2,1-4H3,(H,19,20,21)
InChIKeyGDMDMZAJFPUQOV-UHFFFAOYSA-N
MW347.46 g/mol
LogP1.64
Rot. Bonds4

About 1-[4-[4-tert-butyl-6-(oxetan-3-ylamino)pyrimidin-2-yl]piperazin-1-yl]propan-1-one

1-[4-[4-tert-butyl-6-(oxetan-3-ylamino)pyrimidin-2-yl]piperazin-1-yl]propan-1-one (PubChem CID 118546942) has the molecular formula C18H29N5O2 and a molecular weight of 347.46 g/mol. Its IUPAC name is 1-[4-[4-tert-butyl-6-(oxetan-3-ylamino)pyrimidin-2-yl]piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[4-[4-tert-butyl-6-(oxetan-3-ylamino)pyrimidin-2-yl]piperazin-1-yl]propan-1-one
PubChem CID118546942
Molecular FormulaC18H29N5O2
Molecular Weight347.46 g/mol
Exact Mass347.23
IUPAC Name1-[4-[4-tert-butyl-6-(oxetan-3-ylamino)pyrimidin-2-yl]piperazin-1-yl]propan-1-one
SMILESCCC(=O)N1CCN(c2nc(NC3COC3)cc(C(C)(C)C)n2)CC1
InChIInChI=1S/C18H29N5O2/c1-5-16(24)22-6-8-23(9-7-22)17-20-14(18(2,3)4)10-15(21-17)19-13-11-25-12-13/h10,13H,5-9,11-12H2,1-4H3,(H,19,20,21)
InChIKeyGDMDMZAJFPUQOV-UHFFFAOYSA-N
XLogP1.64
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[4-[4-tert-butyl-6-(oxetan-3-ylamino)pyrimidin-2-yl]piperazin-1-yl]propan-1-one with MolForge

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Related Compounds

1-[4-[4-methyl-6-(oxetan-3-ylamino)pyrimidin-2-yl]piperazin-1-yl]propan-1-one
CID 118549624
1-[4-[4-(oxetan-3-ylamino)pyrimidin-2-yl]piperazin-1-yl]propan-1-one
CID 144655538
2-(4-methylpiperazin-1-yl)-6-(oxetan-3-ylamino)pyrimidine-4-carboxylic acid
CID 162458584
2-(4-ethylpiperazin-1-yl)-6-methyl-N-(oxetan-3-yl)pyrimidin-4-amine
CID 118549633
1-[4-[4-(ethylamino)-6-methylpyrimidin-2-yl]piperazin-1-yl]propan-1-one
CID 18566443
methyl 2-(4-methylpiperazin-1-yl)-6-(oxetan-3-ylamino)pyrimidine-4-carboxylate
CID 162458558
2-(azetidin-1-yl)-6-methyl-N-(oxetan-3-yl)pyrimidin-4-amine
CID 90245533
N-(azetidin-3-yl)-6-tert-butyl-2-piperazin-1-ylpyrimidin-4-amine
CID 118546939
methyl 2-[4-(2-methylpropanoyl)piperazin-1-yl]-6-(oxetan-3-ylamino)pyrimidine-4-carboxylate
CID 162458199
6-tert-butyl-N-cyclobutyl-2-(4-propan-2-ylpiperazin-1-yl)pyrimidin-4-amine
CID 130260837
1-[3-[[2-(4-methylpiperazin-1-yl)-6-(2-sulfanylpropan-2-yl)pyrimidin-4-yl]amino]azetidin-1-yl]ethanone
CID 144986545
3-cyclopentyl-1-[4-[4-(ethylamino)-6-methylpyrimidin-2-yl]piperazin-1-yl]propan-1-one
CID 121031730

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-tert-butyl-6-(oxetan-3-ylamino)pyrimidin-2-yl]piperazin-1-yl]propan-1-one?
The IUPAC name of 1-[4-[4-tert-butyl-6-(oxetan-3-ylamino)pyrimidin-2-yl]piperazin-1-yl]propan-1-one (CID 118546942) is 1-[4-[4-tert-butyl-6-(oxetan-3-ylamino)pyrimidin-2-yl]piperazin-1-yl]propan-1-one.
What is the SMILES notation for 1-[4-[4-tert-butyl-6-(oxetan-3-ylamino)pyrimidin-2-yl]piperazin-1-yl]propan-1-one?
The canonical SMILES for 1-[4-[4-tert-butyl-6-(oxetan-3-ylamino)pyrimidin-2-yl]piperazin-1-yl]propan-1-one is CCC(=O)N1CCN(c2nc(NC3COC3)cc(C(C)(C)C)n2)CC1.
What is the InChIKey of 1-[4-[4-tert-butyl-6-(oxetan-3-ylamino)pyrimidin-2-yl]piperazin-1-yl]propan-1-one?
The InChIKey is GDMDMZAJFPUQOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N5O2/c1-5-16(24)22-6-8-23(9-7-22)17-20-14(18(2,3)4)10-15(21-17)19-13-11-25-12-13/h10,13H,5-9,11-12H2,1-4H3,(H,19,20,21).
What are the key properties of 1-[4-[4-tert-butyl-6-(oxetan-3-ylamino)pyrimidin-2-yl]piperazin-1-yl]propan-1-one?
1-[4-[4-tert-butyl-6-(oxetan-3-ylamino)pyrimidin-2-yl]piperazin-1-yl]propan-1-one has a molecular weight of 347.46 g/mol, XLogP of 1.64, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-tert-butyl-6-(oxetan-3-ylamino)pyrimidin-2-yl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 118546942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).