tert-butyl 4-[3-[2-amino-4-(butylamino)-6-methylpyrimidin-5-yl]propyl]piperazine-1-carboxylate

C21H38N6O2 — CID 135271035

IUPACtert-butyl 4-[3-[2-amino-4-(butylamino)-6-methylpyrimidin-5-yl]propyl]piperazine-1-carboxylate
SMILESCCCCNc1nc(N)nc(C)c1CCCN1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C21H38N6O2/c1-6-7-10-23-18-17(16(2)24-19(22)25-18)9-8-11-26-12-14-27(15-13-26)20(28)29-21(3,4)5/h6-15H2,1-5H3,(H3,22,23,24,25)
InChIKeyKTLFBJNYAJVUJC-UHFFFAOYSA-N
MW406.58 g/mol
LogP3.06
Rot. Bonds8

About tert-butyl 4-[3-[2-amino-4-(butylamino)-6-methylpyrimidin-5-yl]propyl]piperazine-1-carboxylate

tert-butyl 4-[3-[2-amino-4-(butylamino)-6-methylpyrimidin-5-yl]propyl]piperazine-1-carboxylate (PubChem CID 135271035) has the molecular formula C21H38N6O2 and a molecular weight of 406.58 g/mol. Its IUPAC name is tert-butyl 4-[3-[2-amino-4-(butylamino)-6-methylpyrimidin-5-yl]propyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-[2-amino-4-(butylamino)-6-methylpyrimidin-5-yl]propyl]piperazine-1-carboxylate
PubChem CID135271035
Molecular FormulaC21H38N6O2
Molecular Weight406.58 g/mol
Exact Mass406.31
IUPAC Nametert-butyl 4-[3-[2-amino-4-(butylamino)-6-methylpyrimidin-5-yl]propyl]piperazine-1-carboxylate
SMILESCCCCNc1nc(N)nc(C)c1CCCN1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C21H38N6O2/c1-6-7-10-23-18-17(16(2)24-19(22)25-18)9-8-11-26-12-14-27(15-13-26)20(28)29-21(3,4)5/h6-15H2,1-5H3,(H3,22,23,24,25)
InChIKeyKTLFBJNYAJVUJC-UHFFFAOYSA-N
XLogP3.06
TPSA96.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.58
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[2-amino-4-(butylamino)-6-methylpyrimidin-5-yl]propyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-[2-amino-4-(butylamino)-6-methylpyrimidin-5-yl]propyl]piperazine-1-carboxylate (CID 135271035) is tert-butyl 4-[3-[2-amino-4-(butylamino)-6-methylpyrimidin-5-yl]propyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-[2-amino-4-(butylamino)-6-methylpyrimidin-5-yl]propyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-[2-amino-4-(butylamino)-6-methylpyrimidin-5-yl]propyl]piperazine-1-carboxylate is CCCCNc1nc(N)nc(C)c1CCCN1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[3-[2-amino-4-(butylamino)-6-methylpyrimidin-5-yl]propyl]piperazine-1-carboxylate?
The InChIKey is KTLFBJNYAJVUJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38N6O2/c1-6-7-10-23-18-17(16(2)24-19(22)25-18)9-8-11-26-12-14-27(15-13-26)20(28)29-21(3,4)5/h6-15H2,1-5H3,(H3,22,23,24,25).
What are the key properties of tert-butyl 4-[3-[2-amino-4-(butylamino)-6-methylpyrimidin-5-yl]propyl]piperazine-1-carboxylate?
tert-butyl 4-[3-[2-amino-4-(butylamino)-6-methylpyrimidin-5-yl]propyl]piperazine-1-carboxylate has a molecular weight of 406.58 g/mol, XLogP of 3.06, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-[2-amino-4-(butylamino)-6-methylpyrimidin-5-yl]propyl]piperazine-1-carboxylate is sourced from PubChem (CID 135271035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).