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

C13H20F3N5O3 — CID 46690380

IUPAC2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-methylamino]-N-(2,2,2-trifluoroethyl)acetamide
SMILESCCCCn1c(N)c(N(C)CC(=O)NCC(F)(F)F)c(=O)[nH]c1=O
InChIInChI=1S/C13H20F3N5O3/c1-3-4-5-21-10(17)9(11(23)19-12(21)24)20(2)6-8(22)18-7-13(14,15)16/h3-7,17H2,1-2H3,(H,18,22)(H,19,23,24)
InChIKeyPTBPHNSAVJBUSR-UHFFFAOYSA-N
MW351.33 g/mol
LogP0.03
Rot. Bonds7

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

2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-methylamino]-N-(2,2,2-trifluoroethyl)acetamide (PubChem CID 46690380) has the molecular formula C13H20F3N5O3 and a molecular weight of 351.33 g/mol. Its IUPAC name is 2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-methylamino]-N-(2,2,2-trifluoroethyl)acetamide.

Molecular Properties

Compound Name2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-methylamino]-N-(2,2,2-trifluoroethyl)acetamide
PubChem CID46690380
Molecular FormulaC13H20F3N5O3
Molecular Weight351.33 g/mol
Exact Mass351.15
IUPAC Name2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-methylamino]-N-(2,2,2-trifluoroethyl)acetamide
SMILESCCCCn1c(N)c(N(C)CC(=O)NCC(F)(F)F)c(=O)[nH]c1=O
InChIInChI=1S/C13H20F3N5O3/c1-3-4-5-21-10(17)9(11(23)19-12(21)24)20(2)6-8(22)18-7-13(14,15)16/h3-7,17H2,1-2H3,(H,18,22)(H,19,23,24)
InChIKeyPTBPHNSAVJBUSR-UHFFFAOYSA-N
XLogP0.03
TPSA113.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.33
LogP ≤ 50.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-methylamino]-N-(2,2,2-trifluoroethyl)acetamide with MolForge

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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
5,6-Diamino-1,3-dipropyl-2,4(1H,3H)-pyrimidinedione
CID 5098605
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-1,3-dimethyl-5-(piperazin-1-yl)-1,2,3,4-tetrahydropyrimidine-2,4-dione
CID 7131137
5-Acetylamino-6-amino-1,3-dimethyl-1H-pyrimidine-2,4-dione
CID 12257486

Frequently Asked Questions

What is the IUPAC name of 2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-methylamino]-N-(2,2,2-trifluoroethyl)acetamide?
The IUPAC name of 2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-methylamino]-N-(2,2,2-trifluoroethyl)acetamide (CID 46690380) is 2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-methylamino]-N-(2,2,2-trifluoroethyl)acetamide.
What is the SMILES notation for 2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-methylamino]-N-(2,2,2-trifluoroethyl)acetamide?
The canonical SMILES for 2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-methylamino]-N-(2,2,2-trifluoroethyl)acetamide is CCCCn1c(N)c(N(C)CC(=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)-methylamino]-N-(2,2,2-trifluoroethyl)acetamide?
The InChIKey is PTBPHNSAVJBUSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F3N5O3/c1-3-4-5-21-10(17)9(11(23)19-12(21)24)20(2)6-8(22)18-7-13(14,15)16/h3-7,17H2,1-2H3,(H,18,22)(H,19,23,24).
What are the key properties of 2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-methylamino]-N-(2,2,2-trifluoroethyl)acetamide?
2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-methylamino]-N-(2,2,2-trifluoroethyl)acetamide has a molecular weight of 351.33 g/mol, XLogP of 0.03, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-methylamino]-N-(2,2,2-trifluoroethyl)acetamide is sourced from PubChem (CID 46690380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).