N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-3-fluorobenzamide

C17H21FN4O3 — CID 4791039

IUPACN-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-3-fluorobenzamide
SMILESCCCCn1c(N)c(N(CC)C(=O)c2cccc(F)c2)c(=O)[nH]c1=O
InChIInChI=1S/C17H21FN4O3/c1-3-5-9-22-14(19)13(15(23)20-17(22)25)21(4-2)16(24)11-7-6-8-12(18)10-11/h6-8,10H,3-5,9,19H2,1-2H3,(H,20,23,25)
InChIKeyHXCBSFMULSOCMU-UHFFFAOYSA-N
MW348.38 g/mol
LogP1.72
Rot. Bonds6

About N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-3-fluorobenzamide

N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-3-fluorobenzamide (PubChem CID 4791039) has the molecular formula C17H21FN4O3 and a molecular weight of 348.38 g/mol. Its IUPAC name is N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-3-fluorobenzamide.

Molecular Properties

Compound NameN-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-3-fluorobenzamide
PubChem CID4791039
Molecular FormulaC17H21FN4O3
Molecular Weight348.38 g/mol
Exact Mass348.16
IUPAC NameN-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-3-fluorobenzamide
SMILESCCCCn1c(N)c(N(CC)C(=O)c2cccc(F)c2)c(=O)[nH]c1=O
InChIInChI=1S/C17H21FN4O3/c1-3-5-9-22-14(19)13(15(23)20-17(22)25)21(4-2)16(24)11-7-6-8-12(18)10-11/h6-8,10H,3-5,9,19H2,1-2H3,(H,20,23,25)
InChIKeyHXCBSFMULSOCMU-UHFFFAOYSA-N
XLogP1.72
TPSA101.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.38
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

SJ-3366
CID 474597
6-Amino-1-benzyl-5-(ethylamino)-1,2,3,4-tetrahydropyrimidine-2,4-dione
CID 2392273
1-(Cyclopenten-1-ylmethyl)-6-(3,5-dimethylbenzoyl)-5-isopropyl-pyrimidine-2,4-dione
CID 483495
6-Amino-5-benzylamino-1-butyl-1H-pyrimidine-2,4-dione
CID 2341173
6-Amino-1-benzyl-5-methylaminouracil
CID 726225
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-(azepan-1-yl)-N-ethylacetamide
CID 2096792
N-[2-(4-Fluoro-phenyl)-1-(4-methyl-piperazine-1-carbonyl)-vinyl]-benzamide
CID 1724396
1-(Cyclopent-3-en-1-ylmethyl)-6-(3,5-dimethylbenzoyl)-5-isopropyl-pyrimidine-2,4-dione
CID 474598
1-[2-(Cyclopent-1-en-1-yl)ethyl]-5-ethyl-6-(3,5-dimethylbenzoyl)-2,4-pyrimidinedione
CID 474606
1-(2-Cyclopent-3-en-1-ylethyl)-6-(3,5-dimethylbenzoyl)-5-ethyl-pyrimidine-2,4-dione
CID 474607
1-[2-(Cyclopent-3-en-1-yl)ethyl]-5-isopropyl-6-(3,5-dimethylbenzoyl)-2,4-pyrimidinedione
CID 474608
1-[2-(Cyclopent-2-en-1-yl)ethyl]-5-ethyl-6-(3,5-dimethylbenzoyl)-2,4-pyrimidinedione
CID 474609

Frequently Asked Questions

What is the IUPAC name of N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-3-fluorobenzamide?
The IUPAC name of N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-3-fluorobenzamide (CID 4791039) is N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-3-fluorobenzamide.
What is the SMILES notation for N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-3-fluorobenzamide?
The canonical SMILES for N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-3-fluorobenzamide is CCCCn1c(N)c(N(CC)C(=O)c2cccc(F)c2)c(=O)[nH]c1=O.
What is the InChIKey of N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-3-fluorobenzamide?
The InChIKey is HXCBSFMULSOCMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FN4O3/c1-3-5-9-22-14(19)13(15(23)20-17(22)25)21(4-2)16(24)11-7-6-8-12(18)10-11/h6-8,10H,3-5,9,19H2,1-2H3,(H,20,23,25).
What are the key properties of N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-3-fluorobenzamide?
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-3-fluorobenzamide has a molecular weight of 348.38 g/mol, XLogP of 1.72, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-3-fluorobenzamide is sourced from PubChem (CID 4791039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).