N-[3-[(4,6-diethylpyrimidin-2-yl)amino]cyclobutyl]bicyclo[4.1.0]heptane-1-carboxamide

C20H30N4O — CID 167804109

IUPACN-[3-[(4,6-diethylpyrimidin-2-yl)amino]cyclobutyl]bicyclo[4.1.0]heptane-1-carboxamide
SMILESCCc1cc(CC)nc(NC2CC(NC(=O)C34CCCCC3C4)C2)n1
InChIInChI=1S/C20H30N4O/c1-3-14-9-15(4-2)23-19(22-14)24-17-10-16(11-17)21-18(25)20-8-6-5-7-13(20)12-20/h9,13,16-17H,3-8,10-12H2,1-2H3,(H,21,25)(H,22,23,24)
InChIKeyLFZCEXMWFPJVQN-UHFFFAOYSA-N
MW342.49 g/mol
LogP3.24
Rot. Bonds6

About N-[3-[(4,6-diethylpyrimidin-2-yl)amino]cyclobutyl]bicyclo[4.1.0]heptane-1-carboxamide

N-[3-[(4,6-diethylpyrimidin-2-yl)amino]cyclobutyl]bicyclo[4.1.0]heptane-1-carboxamide (PubChem CID 167804109) has the molecular formula C20H30N4O and a molecular weight of 342.49 g/mol. Its IUPAC name is N-[3-[(4,6-diethylpyrimidin-2-yl)amino]cyclobutyl]bicyclo[4.1.0]heptane-1-carboxamide.

Molecular Properties

Compound NameN-[3-[(4,6-diethylpyrimidin-2-yl)amino]cyclobutyl]bicyclo[4.1.0]heptane-1-carboxamide
PubChem CID167804109
Molecular FormulaC20H30N4O
Molecular Weight342.49 g/mol
Exact Mass342.24
IUPAC NameN-[3-[(4,6-diethylpyrimidin-2-yl)amino]cyclobutyl]bicyclo[4.1.0]heptane-1-carboxamide
SMILESCCc1cc(CC)nc(NC2CC(NC(=O)C34CCCCC3C4)C2)n1
InChIInChI=1S/C20H30N4O/c1-3-14-9-15(4-2)23-19(22-14)24-17-10-16(11-17)21-18(25)20-8-6-5-7-13(20)12-20/h9,13,16-17H,3-8,10-12H2,1-2H3,(H,21,25)(H,22,23,24)
InChIKeyLFZCEXMWFPJVQN-UHFFFAOYSA-N
XLogP3.24
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.49
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(4,6-diethylpyrimidin-2-yl)amino]cyclobutyl]bicyclo[4.1.0]heptane-1-carboxamide?
The IUPAC name of N-[3-[(4,6-diethylpyrimidin-2-yl)amino]cyclobutyl]bicyclo[4.1.0]heptane-1-carboxamide (CID 167804109) is N-[3-[(4,6-diethylpyrimidin-2-yl)amino]cyclobutyl]bicyclo[4.1.0]heptane-1-carboxamide.
What is the SMILES notation for N-[3-[(4,6-diethylpyrimidin-2-yl)amino]cyclobutyl]bicyclo[4.1.0]heptane-1-carboxamide?
The canonical SMILES for N-[3-[(4,6-diethylpyrimidin-2-yl)amino]cyclobutyl]bicyclo[4.1.0]heptane-1-carboxamide is CCc1cc(CC)nc(NC2CC(NC(=O)C34CCCCC3C4)C2)n1.
What is the InChIKey of N-[3-[(4,6-diethylpyrimidin-2-yl)amino]cyclobutyl]bicyclo[4.1.0]heptane-1-carboxamide?
The InChIKey is LFZCEXMWFPJVQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4O/c1-3-14-9-15(4-2)23-19(22-14)24-17-10-16(11-17)21-18(25)20-8-6-5-7-13(20)12-20/h9,13,16-17H,3-8,10-12H2,1-2H3,(H,21,25)(H,22,23,24).
What are the key properties of N-[3-[(4,6-diethylpyrimidin-2-yl)amino]cyclobutyl]bicyclo[4.1.0]heptane-1-carboxamide?
N-[3-[(4,6-diethylpyrimidin-2-yl)amino]cyclobutyl]bicyclo[4.1.0]heptane-1-carboxamide has a molecular weight of 342.49 g/mol, XLogP of 3.24, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(4,6-diethylpyrimidin-2-yl)amino]cyclobutyl]bicyclo[4.1.0]heptane-1-carboxamide is sourced from PubChem (CID 167804109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).