tert-butyl 2-[2-(propan-2-ylamino)pyrimidin-4-yl]pyrrolidine-1-carboxylate

C16H26N4O2 — CID 58336883

IUPACtert-butyl 2-[2-(propan-2-ylamino)pyrimidin-4-yl]pyrrolidine-1-carboxylate
SMILESCC(C)Nc1nccc(C2CCCN2C(=O)OC(C)(C)C)n1
InChIInChI=1S/C16H26N4O2/c1-11(2)18-14-17-9-8-12(19-14)13-7-6-10-20(13)15(21)22-16(3,4)5/h8-9,11,13H,6-7,10H2,1-5H3,(H,17,18,19)
InChIKeyHDTIYPDQRGMVPF-UHFFFAOYSA-N
MW306.41 g/mol
LogP3.37
Rot. Bonds3

About tert-butyl 2-[2-(propan-2-ylamino)pyrimidin-4-yl]pyrrolidine-1-carboxylate

tert-butyl 2-[2-(propan-2-ylamino)pyrimidin-4-yl]pyrrolidine-1-carboxylate (PubChem CID 58336883) has the molecular formula C16H26N4O2 and a molecular weight of 306.41 g/mol. Its IUPAC name is tert-butyl 2-[2-(propan-2-ylamino)pyrimidin-4-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[2-(propan-2-ylamino)pyrimidin-4-yl]pyrrolidine-1-carboxylate
PubChem CID58336883
Molecular FormulaC16H26N4O2
Molecular Weight306.41 g/mol
Exact Mass306.21
IUPAC Nametert-butyl 2-[2-(propan-2-ylamino)pyrimidin-4-yl]pyrrolidine-1-carboxylate
SMILESCC(C)Nc1nccc(C2CCCN2C(=O)OC(C)(C)C)n1
InChIInChI=1S/C16H26N4O2/c1-11(2)18-14-17-9-8-12(19-14)13-7-6-10-20(13)15(21)22-16(3,4)5/h8-9,11,13H,6-7,10H2,1-5H3,(H,17,18,19)
InChIKeyHDTIYPDQRGMVPF-UHFFFAOYSA-N
XLogP3.37
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-(propan-2-ylamino)pyrimidin-4-yl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[2-(propan-2-ylamino)pyrimidin-4-yl]pyrrolidine-1-carboxylate (CID 58336883) is tert-butyl 2-[2-(propan-2-ylamino)pyrimidin-4-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[2-(propan-2-ylamino)pyrimidin-4-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[2-(propan-2-ylamino)pyrimidin-4-yl]pyrrolidine-1-carboxylate is CC(C)Nc1nccc(C2CCCN2C(=O)OC(C)(C)C)n1.
What is the InChIKey of tert-butyl 2-[2-(propan-2-ylamino)pyrimidin-4-yl]pyrrolidine-1-carboxylate?
The InChIKey is HDTIYPDQRGMVPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4O2/c1-11(2)18-14-17-9-8-12(19-14)13-7-6-10-20(13)15(21)22-16(3,4)5/h8-9,11,13H,6-7,10H2,1-5H3,(H,17,18,19).
What are the key properties of tert-butyl 2-[2-(propan-2-ylamino)pyrimidin-4-yl]pyrrolidine-1-carboxylate?
tert-butyl 2-[2-(propan-2-ylamino)pyrimidin-4-yl]pyrrolidine-1-carboxylate has a molecular weight of 306.41 g/mol, XLogP of 3.37, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-(propan-2-ylamino)pyrimidin-4-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 58336883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).