tert-butyl 3-[(6-pentan-3-ylpyrimidin-4-yl)amino]azetidine-1-carboxylate

C17H28N4O2 — CID 126849675

IUPACtert-butyl 3-[(6-pentan-3-ylpyrimidin-4-yl)amino]azetidine-1-carboxylate
SMILESCCC(CC)c1cc(NC2CN(C(=O)OC(C)(C)C)C2)ncn1
InChIInChI=1S/C17H28N4O2/c1-6-12(7-2)14-8-15(19-11-18-14)20-13-9-21(10-13)16(22)23-17(3,4)5/h8,11-13H,6-7,9-10H2,1-5H3,(H,18,19,20)
InChIKeyPTERLWFQQPQAEV-UHFFFAOYSA-N
MW320.44 g/mol
LogP3.41
Rot. Bonds5

About tert-butyl 3-[(6-pentan-3-ylpyrimidin-4-yl)amino]azetidine-1-carboxylate

tert-butyl 3-[(6-pentan-3-ylpyrimidin-4-yl)amino]azetidine-1-carboxylate (PubChem CID 126849675) has the molecular formula C17H28N4O2 and a molecular weight of 320.44 g/mol. Its IUPAC name is tert-butyl 3-[(6-pentan-3-ylpyrimidin-4-yl)amino]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(6-pentan-3-ylpyrimidin-4-yl)amino]azetidine-1-carboxylate
PubChem CID126849675
Molecular FormulaC17H28N4O2
Molecular Weight320.44 g/mol
Exact Mass320.22
IUPAC Nametert-butyl 3-[(6-pentan-3-ylpyrimidin-4-yl)amino]azetidine-1-carboxylate
SMILESCCC(CC)c1cc(NC2CN(C(=O)OC(C)(C)C)C2)ncn1
InChIInChI=1S/C17H28N4O2/c1-6-12(7-2)14-8-15(19-11-18-14)20-13-9-21(10-13)16(22)23-17(3,4)5/h8,11-13H,6-7,9-10H2,1-5H3,(H,18,19,20)
InChIKeyPTERLWFQQPQAEV-UHFFFAOYSA-N
XLogP3.41
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.44
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 4-[(6-propan-2-ylpyrimidin-4-yl)amino]piperidine-1-carboxylate
CID 126849465
tert-butyl 4-(6-pentan-3-ylpyrimidin-4-yl)piperazine-1-carboxylate
CID 126849691
2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]amino]pyridine-4-carboxylic acid
CID 118918262
tert-butyl N-[3-[(6-pentan-3-ylpyrimidin-4-yl)amino]propyl]carbamate
CID 126849670
N-(azetidin-3-yl)-4-methylpyridin-2-amine;tert-butyl 3-[(4-methyl-2-pyridinyl)amino]azetidine-1-carboxylate
CID 157219072
tert-butyl 3-[(5-trimethylstannylpyrazin-2-yl)amino]azetidine-1-carboxylate
CID 169008754
tert-butyl 4-[[6-(cyclopropylmethyl)pyrimidin-4-yl]amino]piperidine-1-carboxylate
CID 126849561
tert-butyl (3S)-3-[6-(cyclopropylamino)pyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 97114475
tert-butyl N-[1-(6-pentan-3-ylpyrimidin-4-yl)piperidin-4-yl]carbamate
CID 126849680
tert-butyl 3-[(6-chloropyridazin-3-yl)amino]azetidine-1-carboxylate
CID 146078205
tert-butyl 4-[6-(butan-2-ylcarbamoylamino)pyrimidin-4-yl]piperazine-1-carboxylate
CID 155962552
ethyl 4-[(6-propan-2-ylpyrimidin-4-yl)amino]piperidine-1-carboxylate
CID 61241126

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(6-pentan-3-ylpyrimidin-4-yl)amino]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[(6-pentan-3-ylpyrimidin-4-yl)amino]azetidine-1-carboxylate (CID 126849675) is tert-butyl 3-[(6-pentan-3-ylpyrimidin-4-yl)amino]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(6-pentan-3-ylpyrimidin-4-yl)amino]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(6-pentan-3-ylpyrimidin-4-yl)amino]azetidine-1-carboxylate is CCC(CC)c1cc(NC2CN(C(=O)OC(C)(C)C)C2)ncn1.
What is the InChIKey of tert-butyl 3-[(6-pentan-3-ylpyrimidin-4-yl)amino]azetidine-1-carboxylate?
The InChIKey is PTERLWFQQPQAEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4O2/c1-6-12(7-2)14-8-15(19-11-18-14)20-13-9-21(10-13)16(22)23-17(3,4)5/h8,11-13H,6-7,9-10H2,1-5H3,(H,18,19,20).
What are the key properties of tert-butyl 3-[(6-pentan-3-ylpyrimidin-4-yl)amino]azetidine-1-carboxylate?
tert-butyl 3-[(6-pentan-3-ylpyrimidin-4-yl)amino]azetidine-1-carboxylate has a molecular weight of 320.44 g/mol, XLogP of 3.41, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(6-pentan-3-ylpyrimidin-4-yl)amino]azetidine-1-carboxylate is sourced from PubChem (CID 126849675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).