N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-2-[4-(4-fluorophenyl)piperazin-1-yl]acetamide

C22H31FN6O3 — CID 55409523

IUPACN-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-2-[4-(4-fluorophenyl)piperazin-1-yl]acetamide
SMILESCCCCn1c(N)c(N(CC)C(=O)CN2CCN(c3ccc(F)cc3)CC2)c(=O)[nH]c1=O
InChIInChI=1S/C22H31FN6O3/c1-3-5-10-29-20(24)19(21(31)25-22(29)32)28(4-2)18(30)15-26-11-13-27(14-12-26)17-8-6-16(23)7-9-17/h6-9H,3-5,10-15,24H2,1-2H3,(H,25,31,32)
InChIKeyVQPPJCTZJOJOIT-UHFFFAOYSA-N
MW446.53 g/mol
LogP1.23
Rot. Bonds8

About N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-2-[4-(4-fluorophenyl)piperazin-1-yl]acetamide

N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-2-[4-(4-fluorophenyl)piperazin-1-yl]acetamide (PubChem CID 55409523) has the molecular formula C22H31FN6O3 and a molecular weight of 446.53 g/mol. Its IUPAC name is N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-2-[4-(4-fluorophenyl)piperazin-1-yl]acetamide.

Molecular Properties

Compound NameN-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-2-[4-(4-fluorophenyl)piperazin-1-yl]acetamide
PubChem CID55409523
Molecular FormulaC22H31FN6O3
Molecular Weight446.53 g/mol
Exact Mass446.24
IUPAC NameN-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-2-[4-(4-fluorophenyl)piperazin-1-yl]acetamide
SMILESCCCCn1c(N)c(N(CC)C(=O)CN2CCN(c3ccc(F)cc3)CC2)c(=O)[nH]c1=O
InChIInChI=1S/C22H31FN6O3/c1-3-5-10-29-20(24)19(21(31)25-22(29)32)28(4-2)18(30)15-26-11-13-27(14-12-26)17-8-6-16(23)7-9-17/h6-9H,3-5,10-15,24H2,1-2H3,(H,25,31,32)
InChIKeyVQPPJCTZJOJOIT-UHFFFAOYSA-N
XLogP1.23
TPSA107.67 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.53
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

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N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-(2-methoxyethyl)-2-piperidin-1-ylacetamide
CID 8894420
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Frequently Asked Questions

What is the IUPAC name of N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-2-[4-(4-fluorophenyl)piperazin-1-yl]acetamide?
The IUPAC name of N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-2-[4-(4-fluorophenyl)piperazin-1-yl]acetamide (CID 55409523) is N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-2-[4-(4-fluorophenyl)piperazin-1-yl]acetamide.
What is the SMILES notation for N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-2-[4-(4-fluorophenyl)piperazin-1-yl]acetamide?
The canonical SMILES for N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-2-[4-(4-fluorophenyl)piperazin-1-yl]acetamide is CCCCn1c(N)c(N(CC)C(=O)CN2CCN(c3ccc(F)cc3)CC2)c(=O)[nH]c1=O.
What is the InChIKey of N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-2-[4-(4-fluorophenyl)piperazin-1-yl]acetamide?
The InChIKey is VQPPJCTZJOJOIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31FN6O3/c1-3-5-10-29-20(24)19(21(31)25-22(29)32)28(4-2)18(30)15-26-11-13-27(14-12-26)17-8-6-16(23)7-9-17/h6-9H,3-5,10-15,24H2,1-2H3,(H,25,31,32).
What are the key properties of N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-2-[4-(4-fluorophenyl)piperazin-1-yl]acetamide?
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-2-[4-(4-fluorophenyl)piperazin-1-yl]acetamide has a molecular weight of 446.53 g/mol, XLogP of 1.23, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-2-[4-(4-fluorophenyl)piperazin-1-yl]acetamide is sourced from PubChem (CID 55409523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).