2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-N-(2,2,2-trifluoroethylcarbamoyl)acetamide

C15H23F3N6O4 — CID 29468672

IUPAC2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-N-(2,2,2-trifluoroethylcarbamoyl)acetamide
SMILESCCCCn1c(N)c(N(CC)CC(=O)NC(=O)NCC(F)(F)F)c(=O)[nH]c1=O
InChIInChI=1S/C15H23F3N6O4/c1-3-5-6-24-11(19)10(12(26)22-14(24)28)23(4-2)7-9(25)21-13(27)20-8-15(16,17)18/h3-8,19H2,1-2H3,(H,22,26,28)(H2,20,21,25,27)
InChIKeyDXHJITJXKUXDNX-UHFFFAOYSA-N
MW408.38 g/mol
LogP0.13
Rot. Bonds8

About 2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-N-(2,2,2-trifluoroethylcarbamoyl)acetamide

2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-N-(2,2,2-trifluoroethylcarbamoyl)acetamide (PubChem CID 29468672) has the molecular formula C15H23F3N6O4 and a molecular weight of 408.38 g/mol. Its IUPAC name is 2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-N-(2,2,2-trifluoroethylcarbamoyl)acetamide.

Molecular Properties

Compound Name2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-N-(2,2,2-trifluoroethylcarbamoyl)acetamide
PubChem CID29468672
Molecular FormulaC15H23F3N6O4
Molecular Weight408.38 g/mol
Exact Mass408.17
IUPAC Name2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-N-(2,2,2-trifluoroethylcarbamoyl)acetamide
SMILESCCCCn1c(N)c(N(CC)CC(=O)NC(=O)NCC(F)(F)F)c(=O)[nH]c1=O
InChIInChI=1S/C15H23F3N6O4/c1-3-5-6-24-11(19)10(12(26)22-14(24)28)23(4-2)7-9(25)21-13(27)20-8-15(16,17)18/h3-8,19H2,1-2H3,(H,22,26,28)(H2,20,21,25,27)
InChIKeyDXHJITJXKUXDNX-UHFFFAOYSA-N
XLogP0.13
TPSA142.32 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.38
LogP ≤ 50.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

6-Amino-5-(butylamino)-1-(2-methylpropyl)-2,4(1H,3H)-pyrimidinedione
CID 3813450
6-Amino-5-(butylamino)-1-propylpyrimidine-2,4(1H,3H)-dione
CID 2398074
6-Amino-1-Butyl-5-(Cyclopentylamino)pyrimidine-2,4(1h,3h)-Dione
CID 2363705
6-Amino-1-butyl-5-(propylamino)-1,2,3,4-tetrahydropyrimidine-2,4-dione
CID 2363721
6-Amino-1-butyl-5-[(2-methylpropyl)amino]-1,2,3,4-tetrahydropyrimidine-2,4-dione
CID 2384333
6-Amino-1-butyl-5-(ethylamino)-1,2,3,4-tetrahydropyrimidine-2,4-dione
CID 2393504
6-Amino-1-(2-methylpropyl)-5-[(2-methylpropyl)amino]-1,2,3,4-tetrahydropyrimidine-2,4-dione
CID 2366802
N-[6-amino-1-(2-methylpropyl)-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl]-2-(methylamino)-N-(2-methylpropyl)acetamide
CID 2110810
6-Amino-1-butyl-5-[(3-methylbutyl)amino]-1,2,3,4-tetrahydropyrimidine-2,4-dione
CID 2341172
6-Amino-1-butyl-5-butylamino-1H-pyrimidine-2,4-dione
CID 2341171
N-(1-Butyl-3,6-dimethyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-2-(trimethylazaniumyl)ethanimidate--hydrogen bromide (1/1)
CID 59538
6-Amino-1-ethyl-5-(ethylamino)-1,2,3,4-tetrahydropyrimidine-2,4-dione
CID 47003040

Frequently Asked Questions

What is the IUPAC name of 2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-N-(2,2,2-trifluoroethylcarbamoyl)acetamide?
The IUPAC name of 2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-N-(2,2,2-trifluoroethylcarbamoyl)acetamide (CID 29468672) is 2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-N-(2,2,2-trifluoroethylcarbamoyl)acetamide.
What is the SMILES notation for 2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-N-(2,2,2-trifluoroethylcarbamoyl)acetamide?
The canonical SMILES for 2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-N-(2,2,2-trifluoroethylcarbamoyl)acetamide is CCCCn1c(N)c(N(CC)CC(=O)NC(=O)NCC(F)(F)F)c(=O)[nH]c1=O.
What is the InChIKey of 2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-N-(2,2,2-trifluoroethylcarbamoyl)acetamide?
The InChIKey is DXHJITJXKUXDNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23F3N6O4/c1-3-5-6-24-11(19)10(12(26)22-14(24)28)23(4-2)7-9(25)21-13(27)20-8-15(16,17)18/h3-8,19H2,1-2H3,(H,22,26,28)(H2,20,21,25,27).
What are the key properties of 2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-N-(2,2,2-trifluoroethylcarbamoyl)acetamide?
2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-N-(2,2,2-trifluoroethylcarbamoyl)acetamide has a molecular weight of 408.38 g/mol, XLogP of 0.13, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-N-(2,2,2-trifluoroethylcarbamoyl)acetamide is sourced from PubChem (CID 29468672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).