5-fluoro-2,4-dioxo-N-[4-[[2-(2-propylpentanoylamino)acetyl]amino]cyclohexyl]pyrimidine-1-carboxamide

C21H32FN5O5 — CID 14997854

IUPAC5-fluoro-2,4-dioxo-N-[4-[[2-(2-propylpentanoylamino)acetyl]amino]cyclohexyl]pyrimidine-1-carboxamide
SMILESCCCC(CCC)C(=O)NCC(=O)NC1CCC(NC(=O)n2cc(F)c(=O)[nH]c2=O)CC1
InChIInChI=1S/C21H32FN5O5/c1-3-5-13(6-4-2)18(29)23-11-17(28)24-14-7-9-15(10-8-14)25-20(31)27-12-16(22)19(30)26-21(27)32/h12-15H,3-11H2,1-2H3,(H,23,29)(H,24,28)(H,25,31)(H,26,30,32)
InChIKeyPESXSMQIKFOIBF-UHFFFAOYSA-N
MW453.52 g/mol
LogP0.99
Rot. Bonds9

About 5-fluoro-2,4-dioxo-N-[4-[[2-(2-propylpentanoylamino)acetyl]amino]cyclohexyl]pyrimidine-1-carboxamide

5-fluoro-2,4-dioxo-N-[4-[[2-(2-propylpentanoylamino)acetyl]amino]cyclohexyl]pyrimidine-1-carboxamide (PubChem CID 14997854) has the molecular formula C21H32FN5O5 and a molecular weight of 453.52 g/mol. Its IUPAC name is 5-fluoro-2,4-dioxo-N-[4-[[2-(2-propylpentanoylamino)acetyl]amino]cyclohexyl]pyrimidine-1-carboxamide.

Molecular Properties

Compound Name5-fluoro-2,4-dioxo-N-[4-[[2-(2-propylpentanoylamino)acetyl]amino]cyclohexyl]pyrimidine-1-carboxamide
PubChem CID14997854
Molecular FormulaC21H32FN5O5
Molecular Weight453.52 g/mol
Exact Mass453.24
IUPAC Name5-fluoro-2,4-dioxo-N-[4-[[2-(2-propylpentanoylamino)acetyl]amino]cyclohexyl]pyrimidine-1-carboxamide
SMILESCCCC(CCC)C(=O)NCC(=O)NC1CCC(NC(=O)n2cc(F)c(=O)[nH]c2=O)CC1
InChIInChI=1S/C21H32FN5O5/c1-3-5-13(6-4-2)18(29)23-11-17(28)24-14-7-9-15(10-8-14)25-20(31)27-12-16(22)19(30)26-21(27)32/h12-15H,3-11H2,1-2H3,(H,23,29)(H,24,28)(H,25,31)(H,26,30,32)
InChIKeyPESXSMQIKFOIBF-UHFFFAOYSA-N
XLogP0.99
TPSA142.16 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.52
LogP ≤ 50.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2,4-dioxo-N-[4-[[2-(2-propylpentanoylamino)acetyl]amino]cyclohexyl]pyrimidine-1-carboxamide?
The IUPAC name of 5-fluoro-2,4-dioxo-N-[4-[[2-(2-propylpentanoylamino)acetyl]amino]cyclohexyl]pyrimidine-1-carboxamide (CID 14997854) is 5-fluoro-2,4-dioxo-N-[4-[[2-(2-propylpentanoylamino)acetyl]amino]cyclohexyl]pyrimidine-1-carboxamide.
What is the SMILES notation for 5-fluoro-2,4-dioxo-N-[4-[[2-(2-propylpentanoylamino)acetyl]amino]cyclohexyl]pyrimidine-1-carboxamide?
The canonical SMILES for 5-fluoro-2,4-dioxo-N-[4-[[2-(2-propylpentanoylamino)acetyl]amino]cyclohexyl]pyrimidine-1-carboxamide is CCCC(CCC)C(=O)NCC(=O)NC1CCC(NC(=O)n2cc(F)c(=O)[nH]c2=O)CC1.
What is the InChIKey of 5-fluoro-2,4-dioxo-N-[4-[[2-(2-propylpentanoylamino)acetyl]amino]cyclohexyl]pyrimidine-1-carboxamide?
The InChIKey is PESXSMQIKFOIBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32FN5O5/c1-3-5-13(6-4-2)18(29)23-11-17(28)24-14-7-9-15(10-8-14)25-20(31)27-12-16(22)19(30)26-21(27)32/h12-15H,3-11H2,1-2H3,(H,23,29)(H,24,28)(H,25,31)(H,26,30,32).
What are the key properties of 5-fluoro-2,4-dioxo-N-[4-[[2-(2-propylpentanoylamino)acetyl]amino]cyclohexyl]pyrimidine-1-carboxamide?
5-fluoro-2,4-dioxo-N-[4-[[2-(2-propylpentanoylamino)acetyl]amino]cyclohexyl]pyrimidine-1-carboxamide has a molecular weight of 453.52 g/mol, XLogP of 0.99, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2,4-dioxo-N-[4-[[2-(2-propylpentanoylamino)acetyl]amino]cyclohexyl]pyrimidine-1-carboxamide is sourced from PubChem (CID 14997854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).