N-[2-(5-cyano-2,4-dioxopyrimidin-1-yl)ethyl]-3,3,5-trimethylcyclohexane-1-carboxamide

C17H24N4O3 — CID 126831325

IUPACN-[2-(5-cyano-2,4-dioxopyrimidin-1-yl)ethyl]-3,3,5-trimethylcyclohexane-1-carboxamide
SMILESCC1CC(C(=O)NCCn2cc(C#N)c(=O)[nH]c2=O)CC(C)(C)C1
InChIInChI=1S/C17H24N4O3/c1-11-6-12(8-17(2,3)7-11)14(22)19-4-5-21-10-13(9-18)15(23)20-16(21)24/h10-12H,4-8H2,1-3H3,(H,19,22)(H,20,23,24)
InChIKeyHGKJPVFYPACZLL-UHFFFAOYSA-N
MW332.40 g/mol
LogP0.99
Rot. Bonds4

About N-[2-(5-cyano-2,4-dioxopyrimidin-1-yl)ethyl]-3,3,5-trimethylcyclohexane-1-carboxamide

N-[2-(5-cyano-2,4-dioxopyrimidin-1-yl)ethyl]-3,3,5-trimethylcyclohexane-1-carboxamide (PubChem CID 126831325) has the molecular formula C17H24N4O3 and a molecular weight of 332.40 g/mol. Its IUPAC name is N-[2-(5-cyano-2,4-dioxopyrimidin-1-yl)ethyl]-3,3,5-trimethylcyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[2-(5-cyano-2,4-dioxopyrimidin-1-yl)ethyl]-3,3,5-trimethylcyclohexane-1-carboxamide
PubChem CID126831325
Molecular FormulaC17H24N4O3
Molecular Weight332.40 g/mol
Exact Mass332.18
IUPAC NameN-[2-(5-cyano-2,4-dioxopyrimidin-1-yl)ethyl]-3,3,5-trimethylcyclohexane-1-carboxamide
SMILESCC1CC(C(=O)NCCn2cc(C#N)c(=O)[nH]c2=O)CC(C)(C)C1
InChIInChI=1S/C17H24N4O3/c1-11-6-12(8-17(2,3)7-11)14(22)19-4-5-21-10-13(9-18)15(23)20-16(21)24/h10-12H,4-8H2,1-3H3,(H,19,22)(H,20,23,24)
InChIKeyHGKJPVFYPACZLL-UHFFFAOYSA-N
XLogP0.99
TPSA107.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-(5-cyano-2,4-dioxopyrimidin-1-yl)ethyl]-3,3,5-trimethylcyclohexane-1-carboxamide?
The IUPAC name of N-[2-(5-cyano-2,4-dioxopyrimidin-1-yl)ethyl]-3,3,5-trimethylcyclohexane-1-carboxamide (CID 126831325) is N-[2-(5-cyano-2,4-dioxopyrimidin-1-yl)ethyl]-3,3,5-trimethylcyclohexane-1-carboxamide.
What is the SMILES notation for N-[2-(5-cyano-2,4-dioxopyrimidin-1-yl)ethyl]-3,3,5-trimethylcyclohexane-1-carboxamide?
The canonical SMILES for N-[2-(5-cyano-2,4-dioxopyrimidin-1-yl)ethyl]-3,3,5-trimethylcyclohexane-1-carboxamide is CC1CC(C(=O)NCCn2cc(C#N)c(=O)[nH]c2=O)CC(C)(C)C1.
What is the InChIKey of N-[2-(5-cyano-2,4-dioxopyrimidin-1-yl)ethyl]-3,3,5-trimethylcyclohexane-1-carboxamide?
The InChIKey is HGKJPVFYPACZLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O3/c1-11-6-12(8-17(2,3)7-11)14(22)19-4-5-21-10-13(9-18)15(23)20-16(21)24/h10-12H,4-8H2,1-3H3,(H,19,22)(H,20,23,24).
What are the key properties of N-[2-(5-cyano-2,4-dioxopyrimidin-1-yl)ethyl]-3,3,5-trimethylcyclohexane-1-carboxamide?
N-[2-(5-cyano-2,4-dioxopyrimidin-1-yl)ethyl]-3,3,5-trimethylcyclohexane-1-carboxamide has a molecular weight of 332.40 g/mol, XLogP of 0.99, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(5-cyano-2,4-dioxopyrimidin-1-yl)ethyl]-3,3,5-trimethylcyclohexane-1-carboxamide is sourced from PubChem (CID 126831325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).