5-[(2-aminocyclohexyl)iminomethyl]-1-[2-(4-fluorophenyl)ethyl]-6-hydroxypyrimidine-2,4-dione

C19H23FN4O3 — CID 3452512

IUPAC5-[(2-aminocyclohexyl)iminomethyl]-1-[2-(4-fluorophenyl)ethyl]-6-hydroxypyrimidine-2,4-dione
SMILESNC1CCCCC1/N=C/c1c(O)n(CCc2ccc(F)cc2)c(=O)[nH]c1=O
InChIInChI=1S/C19H23FN4O3/c20-13-7-5-12(6-8-13)9-10-24-18(26)14(17(25)23-19(24)27)11-22-16-4-2-1-3-15(16)21/h5-8,11,15-16,26H,1-4,9-10,21H2,(H,23,25,27)/b22-11+
InChIKeyYRRMZBXYRYCLTH-SSDVNMTOSA-N
MW374.42 g/mol
LogP1.31
Rot. Bonds5

About 5-[(2-aminocyclohexyl)iminomethyl]-1-[2-(4-fluorophenyl)ethyl]-6-hydroxypyrimidine-2,4-dione

5-[(2-aminocyclohexyl)iminomethyl]-1-[2-(4-fluorophenyl)ethyl]-6-hydroxypyrimidine-2,4-dione (PubChem CID 3452512) has the molecular formula C19H23FN4O3 and a molecular weight of 374.42 g/mol. Its IUPAC name is 5-[(2-aminocyclohexyl)iminomethyl]-1-[2-(4-fluorophenyl)ethyl]-6-hydroxypyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[(2-aminocyclohexyl)iminomethyl]-1-[2-(4-fluorophenyl)ethyl]-6-hydroxypyrimidine-2,4-dione
PubChem CID3452512
Molecular FormulaC19H23FN4O3
Molecular Weight374.42 g/mol
Exact Mass374.18
IUPAC Name5-[(2-aminocyclohexyl)iminomethyl]-1-[2-(4-fluorophenyl)ethyl]-6-hydroxypyrimidine-2,4-dione
SMILESNC1CCCCC1/N=C/c1c(O)n(CCc2ccc(F)cc2)c(=O)[nH]c1=O
InChIInChI=1S/C19H23FN4O3/c20-13-7-5-12(6-8-13)9-10-24-18(26)14(17(25)23-19(24)27)11-22-16-4-2-1-3-15(16)21/h5-8,11,15-16,26H,1-4,9-10,21H2,(H,23,25,27)/b22-11+
InChIKeyYRRMZBXYRYCLTH-SSDVNMTOSA-N
XLogP1.31
TPSA113.47 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.42
LogP ≤ 51.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(2-aminocyclohexyl)iminomethyl]-1-[2-(4-fluorophenyl)ethyl]-6-hydroxypyrimidine-2,4-dione?
The IUPAC name of 5-[(2-aminocyclohexyl)iminomethyl]-1-[2-(4-fluorophenyl)ethyl]-6-hydroxypyrimidine-2,4-dione (CID 3452512) is 5-[(2-aminocyclohexyl)iminomethyl]-1-[2-(4-fluorophenyl)ethyl]-6-hydroxypyrimidine-2,4-dione.
What is the SMILES notation for 5-[(2-aminocyclohexyl)iminomethyl]-1-[2-(4-fluorophenyl)ethyl]-6-hydroxypyrimidine-2,4-dione?
The canonical SMILES for 5-[(2-aminocyclohexyl)iminomethyl]-1-[2-(4-fluorophenyl)ethyl]-6-hydroxypyrimidine-2,4-dione is NC1CCCCC1/N=C/c1c(O)n(CCc2ccc(F)cc2)c(=O)[nH]c1=O.
What is the InChIKey of 5-[(2-aminocyclohexyl)iminomethyl]-1-[2-(4-fluorophenyl)ethyl]-6-hydroxypyrimidine-2,4-dione?
The InChIKey is YRRMZBXYRYCLTH-SSDVNMTOSA-N. The full InChI is InChI=1S/C19H23FN4O3/c20-13-7-5-12(6-8-13)9-10-24-18(26)14(17(25)23-19(24)27)11-22-16-4-2-1-3-15(16)21/h5-8,11,15-16,26H,1-4,9-10,21H2,(H,23,25,27)/b22-11+.
What are the key properties of 5-[(2-aminocyclohexyl)iminomethyl]-1-[2-(4-fluorophenyl)ethyl]-6-hydroxypyrimidine-2,4-dione?
5-[(2-aminocyclohexyl)iminomethyl]-1-[2-(4-fluorophenyl)ethyl]-6-hydroxypyrimidine-2,4-dione has a molecular weight of 374.42 g/mol, XLogP of 1.31, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-aminocyclohexyl)iminomethyl]-1-[2-(4-fluorophenyl)ethyl]-6-hydroxypyrimidine-2,4-dione is sourced from PubChem (CID 3452512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).