2-[6-[(4-tert-butylcyclohexyl)amino]pyrimidin-4-yl]acetate

C16H24N3O2- — CID 22097385

IUPAC2-[6-[(4-tert-butylcyclohexyl)amino]pyrimidin-4-yl]acetate
SMILESCC(C)(C)C1CCC(Nc2cc(CC(=O)[O-])ncn2)CC1
InChIInChI=1S/C16H25N3O2/c1-16(2,3)11-4-6-12(7-5-11)19-14-8-13(9-15(20)21)17-10-18-14/h8,10-12H,4-7,9H2,1-3H3,(H,20,21)(H,17,18,19)/p-1
InChIKeyHYFLYDCCIKFLBI-UHFFFAOYSA-M
MW290.39 g/mol
LogP1.79
Rot. Bonds4

About 2-[6-[(4-tert-butylcyclohexyl)amino]pyrimidin-4-yl]acetate

2-[6-[(4-tert-butylcyclohexyl)amino]pyrimidin-4-yl]acetate (PubChem CID 22097385) has the molecular formula C16H24N3O2- and a molecular weight of 290.39 g/mol. Its IUPAC name is 2-[6-[(4-tert-butylcyclohexyl)amino]pyrimidin-4-yl]acetate.

Molecular Properties

Compound Name2-[6-[(4-tert-butylcyclohexyl)amino]pyrimidin-4-yl]acetate
PubChem CID22097385
Molecular FormulaC16H24N3O2-
Molecular Weight290.39 g/mol
Exact Mass290.19
IUPAC Name2-[6-[(4-tert-butylcyclohexyl)amino]pyrimidin-4-yl]acetate
SMILESCC(C)(C)C1CCC(Nc2cc(CC(=O)[O-])ncn2)CC1
InChIInChI=1S/C16H25N3O2/c1-16(2,3)11-4-6-12(7-5-11)19-14-8-13(9-15(20)21)17-10-18-14/h8,10-12H,4-7,9H2,1-3H3,(H,20,21)(H,17,18,19)/p-1
InChIKeyHYFLYDCCIKFLBI-UHFFFAOYSA-M
XLogP1.79
TPSA77.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.39
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[(4-tert-butylcyclohexyl)amino]pyrimidin-4-yl]acetate?
The IUPAC name of 2-[6-[(4-tert-butylcyclohexyl)amino]pyrimidin-4-yl]acetate (CID 22097385) is 2-[6-[(4-tert-butylcyclohexyl)amino]pyrimidin-4-yl]acetate.
What is the SMILES notation for 2-[6-[(4-tert-butylcyclohexyl)amino]pyrimidin-4-yl]acetate?
The canonical SMILES for 2-[6-[(4-tert-butylcyclohexyl)amino]pyrimidin-4-yl]acetate is CC(C)(C)C1CCC(Nc2cc(CC(=O)[O-])ncn2)CC1.
What is the InChIKey of 2-[6-[(4-tert-butylcyclohexyl)amino]pyrimidin-4-yl]acetate?
The InChIKey is HYFLYDCCIKFLBI-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H25N3O2/c1-16(2,3)11-4-6-12(7-5-11)19-14-8-13(9-15(20)21)17-10-18-14/h8,10-12H,4-7,9H2,1-3H3,(H,20,21)(H,17,18,19)/p-1.
What are the key properties of 2-[6-[(4-tert-butylcyclohexyl)amino]pyrimidin-4-yl]acetate?
2-[6-[(4-tert-butylcyclohexyl)amino]pyrimidin-4-yl]acetate has a molecular weight of 290.39 g/mol, XLogP of 1.79, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[(4-tert-butylcyclohexyl)amino]pyrimidin-4-yl]acetate is sourced from PubChem (CID 22097385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).