N-[(4-fluorophenyl)methyl]-5-hydroxy-2-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]-1-methyl-6-oxopyrimidine-4-carboxamide

C21H28FN5O5 — CID 54682044

IUPACN-[(4-fluorophenyl)methyl]-5-hydroxy-2-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]-1-methyl-6-oxopyrimidine-4-carboxamide
SMILESCn1c(N2CCN(CCOCCO)CC2)nc(C(=O)NCc2ccc(F)cc2)c(O)c1=O
InChIInChI=1S/C21H28FN5O5/c1-25-20(31)18(29)17(19(30)23-14-15-2-4-16(22)5-3-15)24-21(25)27-8-6-26(7-9-27)10-12-32-13-11-28/h2-5,28-29H,6-14H2,1H3,(H,23,30)
InChIKeyLZRFLLYIOSSAHS-UHFFFAOYSA-N
MW449.48 g/mol
LogP-0.31
Rot. Bonds9

About N-[(4-fluorophenyl)methyl]-5-hydroxy-2-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]-1-methyl-6-oxopyrimidine-4-carboxamide

N-[(4-fluorophenyl)methyl]-5-hydroxy-2-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]-1-methyl-6-oxopyrimidine-4-carboxamide (PubChem CID 54682044) has the molecular formula C21H28FN5O5 and a molecular weight of 449.48 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-5-hydroxy-2-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]-1-methyl-6-oxopyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-5-hydroxy-2-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]-1-methyl-6-oxopyrimidine-4-carboxamide
PubChem CID54682044
Molecular FormulaC21H28FN5O5
Molecular Weight449.48 g/mol
Exact Mass449.21
IUPAC NameN-[(4-fluorophenyl)methyl]-5-hydroxy-2-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]-1-methyl-6-oxopyrimidine-4-carboxamide
SMILESCn1c(N2CCN(CCOCCO)CC2)nc(C(=O)NCc2ccc(F)cc2)c(O)c1=O
InChIInChI=1S/C21H28FN5O5/c1-25-20(31)18(29)17(19(30)23-14-15-2-4-16(22)5-3-15)24-21(25)27-8-6-26(7-9-27)10-12-32-13-11-28/h2-5,28-29H,6-14H2,1H3,(H,23,30)
InChIKeyLZRFLLYIOSSAHS-UHFFFAOYSA-N
XLogP-0.31
TPSA120.16 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.48
LogP ≤ 5-0.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-6-oxo-2-[4-(2-oxoimidazolidine-1-carbonyl)piperazin-1-yl]pyrimidine-4-carboxamide
CID 54681994
N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-2-(1-oxa-3,8-diazaspiro[4.5]dec-2-en-8-yl)-6-oxopyrimidine-4-carboxamide
CID 54681852
N-[(4-fluorophenyl)methyl]-5-hydroxy-2-[1-(2-hydroxyethoxy)cyclobutyl]-1-methyl-6-oxopyrimidine-4-carboxamide
CID 58894073
N-[(4-fluorophenyl)methyl]-6-hydroxy-1-methyl-5-oxo-2,3-dihydroimidazo[1,2-a]pyrimidine-7-carboxamide
CID 54680789
2-(1,3-dioxo-2,9-diazaspiro[4.5]decan-9-yl)-N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxamide
CID 54680887
N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-6-oxopyrimidine-4-carboxamide
CID 54712021
2-cyclopentyl-N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxamide
CID 146000243
2-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxamide
CID 54680245
N-[(4-fluoro-3-methylphenyl)methyl]-5-hydroxy-1-methyl-6-oxo-2-(4-phenylpiperazin-1-yl)pyrimidine-4-carboxamide
CID 54682023
N-[(4-fluoro-3-methylphenyl)methyl]-5-hydroxy-1-methyl-2-morpholin-4-yl-6-oxopyrimidine-4-carboxamide
CID 54682039
N-[(3,4-dichlorophenyl)methyl]-5-hydroxy-1-methyl-2-morpholin-4-yl-6-oxopyrimidine-4-carboxamide
CID 54682024
N-[(4-fluorophenyl)methyl]-3-hydroxy-7-(4-methylpiperazin-1-yl)-4-oxopyrido[1,2-a]pyrimidine-2-carboxamide
CID 57494495

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-5-hydroxy-2-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]-1-methyl-6-oxopyrimidine-4-carboxamide?
The IUPAC name of N-[(4-fluorophenyl)methyl]-5-hydroxy-2-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]-1-methyl-6-oxopyrimidine-4-carboxamide (CID 54682044) is N-[(4-fluorophenyl)methyl]-5-hydroxy-2-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]-1-methyl-6-oxopyrimidine-4-carboxamide.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-5-hydroxy-2-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]-1-methyl-6-oxopyrimidine-4-carboxamide?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-5-hydroxy-2-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]-1-methyl-6-oxopyrimidine-4-carboxamide is Cn1c(N2CCN(CCOCCO)CC2)nc(C(=O)NCc2ccc(F)cc2)c(O)c1=O.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-5-hydroxy-2-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]-1-methyl-6-oxopyrimidine-4-carboxamide?
The InChIKey is LZRFLLYIOSSAHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28FN5O5/c1-25-20(31)18(29)17(19(30)23-14-15-2-4-16(22)5-3-15)24-21(25)27-8-6-26(7-9-27)10-12-32-13-11-28/h2-5,28-29H,6-14H2,1H3,(H,23,30).
What are the key properties of N-[(4-fluorophenyl)methyl]-5-hydroxy-2-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]-1-methyl-6-oxopyrimidine-4-carboxamide?
N-[(4-fluorophenyl)methyl]-5-hydroxy-2-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]-1-methyl-6-oxopyrimidine-4-carboxamide has a molecular weight of 449.48 g/mol, XLogP of -0.31, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-5-hydroxy-2-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]-1-methyl-6-oxopyrimidine-4-carboxamide is sourced from PubChem (CID 54682044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).