3-[4-(2-tert-butyl-6-cyclobutylpyrimidin-4-yl)piperazin-1-yl]propyl acetate

C21H34N4O2 — CID 69025431

IUPAC3-[4-(2-tert-butyl-6-cyclobutylpyrimidin-4-yl)piperazin-1-yl]propyl acetate
SMILESCC(=O)OCCCN1CCN(c2cc(C3CCC3)nc(C(C)(C)C)n2)CC1
InChIInChI=1S/C21H34N4O2/c1-16(26)27-14-6-9-24-10-12-25(13-11-24)19-15-18(17-7-5-8-17)22-20(23-19)21(2,3)4/h15,17H,5-14H2,1-4H3
InChIKeyGQGHXXNAHNHBIX-UHFFFAOYSA-N
MW374.53 g/mol
LogP3.12
Rot. Bonds6

About 3-[4-(2-tert-butyl-6-cyclobutylpyrimidin-4-yl)piperazin-1-yl]propyl acetate

3-[4-(2-tert-butyl-6-cyclobutylpyrimidin-4-yl)piperazin-1-yl]propyl acetate (PubChem CID 69025431) has the molecular formula C21H34N4O2 and a molecular weight of 374.53 g/mol. Its IUPAC name is 3-[4-(2-tert-butyl-6-cyclobutylpyrimidin-4-yl)piperazin-1-yl]propyl acetate.

Molecular Properties

Compound Name3-[4-(2-tert-butyl-6-cyclobutylpyrimidin-4-yl)piperazin-1-yl]propyl acetate
PubChem CID69025431
Molecular FormulaC21H34N4O2
Molecular Weight374.53 g/mol
Exact Mass374.27
IUPAC Name3-[4-(2-tert-butyl-6-cyclobutylpyrimidin-4-yl)piperazin-1-yl]propyl acetate
SMILESCC(=O)OCCCN1CCN(c2cc(C3CCC3)nc(C(C)(C)C)n2)CC1
InChIInChI=1S/C21H34N4O2/c1-16(26)27-14-6-9-24-10-12-25(13-11-24)19-15-18(17-7-5-8-17)22-20(23-19)21(2,3)4/h15,17H,5-14H2,1-4H3
InChIKeyGQGHXXNAHNHBIX-UHFFFAOYSA-N
XLogP3.12
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.53
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-tert-butyl-4-[4-(3-chloropropyl)piperazin-1-yl]-6-cyclopropylpyrimidine
CID 69026125
4-[4-(2-tert-butyl-6-cyclobutylpyrimidin-4-yl)piperazin-1-yl]butan-1-amine;pyrazine-2-carboxylic acid
CID 69341672
N-[4-[4-(2-tert-butyl-6-cyclobutylpyrimidin-4-yl)piperazin-1-yl]butyl]pyrimidine-5-carboxamide
CID 86635173
N-[4-[4-(2-tert-butyl-6-cyclobutylpyrimidin-4-yl)piperazin-1-yl]butyl]pyridazine-4-carboxamide
CID 86635175
2-tert-butyl-4-cyclobutyl-6-[4-[3-[(4-methyl-1,2,4-triazol-3-yl)sulfinyl]propyl]piperazin-1-yl]pyrimidine
CID 66674097
N-[3-[2-[4-(2-tert-butyl-6-cyclobutylpyrimidin-4-yl)piperazin-1-yl]ethyl]cyclobutyl]-3-hydroxycyclobutane-1-carboxamide
CID 86270188
but-2-enedioic acid;2-tert-butyl-4-cyclobutyl-6-[4-[3-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]propyl]piperazin-1-yl]pyrimidine
CID 69027590
but-2-enedioic acid;2-[3-[4-(2-tert-butyl-6-cyclobutylpyrimidin-4-yl)piperazin-1-yl]propylsulfanyl]-1H-pyrimidin-6-one
CID 69026636
2-tert-butyl-4-cyclobutyl-6-[4-[3-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]piperazin-1-yl]pyrimidine
CID 11540556
2-tert-butyl-4-cyclobutyl-6-[4-[3-(1-cyclopropylpyrazol-3-yl)sulfanylpropyl]piperazin-1-yl]pyrimidine
CID 69026630
2-tert-butyl-4-cyclobutyl-6-[4-[3-[(4-methyl-5-propyl-1,2,4-triazol-3-yl)sulfanyl]propyl]piperazin-1-yl]pyrimidine
CID 11641370
2-tert-butyl-4-cyclobutyl-6-piperazin-1-ylpyrimidine
CID 66673390

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-tert-butyl-6-cyclobutylpyrimidin-4-yl)piperazin-1-yl]propyl acetate?
The IUPAC name of 3-[4-(2-tert-butyl-6-cyclobutylpyrimidin-4-yl)piperazin-1-yl]propyl acetate (CID 69025431) is 3-[4-(2-tert-butyl-6-cyclobutylpyrimidin-4-yl)piperazin-1-yl]propyl acetate.
What is the SMILES notation for 3-[4-(2-tert-butyl-6-cyclobutylpyrimidin-4-yl)piperazin-1-yl]propyl acetate?
The canonical SMILES for 3-[4-(2-tert-butyl-6-cyclobutylpyrimidin-4-yl)piperazin-1-yl]propyl acetate is CC(=O)OCCCN1CCN(c2cc(C3CCC3)nc(C(C)(C)C)n2)CC1.
What is the InChIKey of 3-[4-(2-tert-butyl-6-cyclobutylpyrimidin-4-yl)piperazin-1-yl]propyl acetate?
The InChIKey is GQGHXXNAHNHBIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N4O2/c1-16(26)27-14-6-9-24-10-12-25(13-11-24)19-15-18(17-7-5-8-17)22-20(23-19)21(2,3)4/h15,17H,5-14H2,1-4H3.
What are the key properties of 3-[4-(2-tert-butyl-6-cyclobutylpyrimidin-4-yl)piperazin-1-yl]propyl acetate?
3-[4-(2-tert-butyl-6-cyclobutylpyrimidin-4-yl)piperazin-1-yl]propyl acetate has a molecular weight of 374.53 g/mol, XLogP of 3.12, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-tert-butyl-6-cyclobutylpyrimidin-4-yl)piperazin-1-yl]propyl acetate is sourced from PubChem (CID 69025431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).