2-[4-[2-(dimethylamino)acetyl]-1-methylpiperazin-2-yl]-N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxamide

C22H29FN6O4 — CID 54677498

IUPAC2-[4-[2-(dimethylamino)acetyl]-1-methylpiperazin-2-yl]-N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxamide
SMILESCN(C)CC(=O)N1CCN(C)C(c2nc(C(=O)NCc3ccc(F)cc3)c(O)c(=O)n2C)C1
InChIInChI=1S/C22H29FN6O4/c1-26(2)13-17(30)29-10-9-27(3)16(12-29)20-25-18(19(31)22(33)28(20)4)21(32)24-11-14-5-7-15(23)8-6-14/h5-8,16,31H,9-13H2,1-4H3,(H,24,32)
InChIKeyLXKVCALFXHTWPA-UHFFFAOYSA-N
MW460.51 g/mol
LogP-0.07
Rot. Bonds6

About 2-[4-[2-(dimethylamino)acetyl]-1-methylpiperazin-2-yl]-N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxamide

2-[4-[2-(dimethylamino)acetyl]-1-methylpiperazin-2-yl]-N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxamide (PubChem CID 54677498) has the molecular formula C22H29FN6O4 and a molecular weight of 460.51 g/mol. Its IUPAC name is 2-[4-[2-(dimethylamino)acetyl]-1-methylpiperazin-2-yl]-N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-[4-[2-(dimethylamino)acetyl]-1-methylpiperazin-2-yl]-N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxamide
PubChem CID54677498
Molecular FormulaC22H29FN6O4
Molecular Weight460.51 g/mol
Exact Mass460.22
IUPAC Name2-[4-[2-(dimethylamino)acetyl]-1-methylpiperazin-2-yl]-N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxamide
SMILESCN(C)CC(=O)N1CCN(C)C(c2nc(C(=O)NCc3ccc(F)cc3)c(O)c(=O)n2C)C1
InChIInChI=1S/C22H29FN6O4/c1-26(2)13-17(30)29-10-9-27(3)16(12-29)20-25-18(19(31)22(33)28(20)4)21(32)24-11-14-5-7-15(23)8-6-14/h5-8,16,31H,9-13H2,1-4H3,(H,24,32)
InChIKeyLXKVCALFXHTWPA-UHFFFAOYSA-N
XLogP-0.07
TPSA111.01 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.51
LogP ≤ 5-0.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-[(4-fluorophenyl)methyl]-5,6-dihydroxy-2-methylpyrimidine-4-carboxamide
CID 135602046
N-Me-pyrimidone deriv., 24
CID 54677473
N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-2-(4-methylmorpholin-3-yl)-6-oxo-pyrimidine-4-carboxamide
CID 54677477
N-(4-fluorobenzyl)-5-hydroxy-1-methyl-2-morpholin-3-yl-6-oxo-1,6-dihydropyrimidine-4-carboxamide
CID 54677504
Tert-butyl 3-(4-{[(4-fluorophenyl)methyl]carbamoyl}-5-hydroxy-1-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)morpholine-4-carboxylate
CID 54677508
N-[(4-fluorophenyl)methyl]-5-hydroxy-2-(4-methanesulfonyl-1-methylpiperazin-2-yl)-1-methyl-6-oxo-1,6-dihydropyrimidine-4-carboxamide
CID 54677514
2-(4-acetyl-1-methylpiperazin-2-yl)-N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-6-oxo-1,6-dihydropyrimidine-4-carboxamide
CID 54677537
2-(4-benzoyl-1-methylpiperazin-2-yl)-N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-6-oxo-1,6-dihydropyrimidine-4-carboxamide
CID 54677544
2-(1,4-dimethylpiperazin-2-yl)-N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-6-oxo-pyrimidine-4-carboxamide
CID 54677551
Tert-butyl 3-(4-{[(4-fluorophenyl)methyl]carbamoyl}-5-hydroxy-1-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)-4-methylpiperazine-1-carboxylate
CID 54677553
N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-2-(1-methyl-2-piperidyl)-6-oxo-pyrimidine-4-carboxamide
CID 54677580
N-[(4-fluorophenyl)methyl]-5-hydroxy-2-[(2S,4R)-4-hydroxy-1-methylpyrrolidin-2-yl]-1-methyl-6-oxo-1,6-dihydropyrimidine-4-carboxamide
CID 54677593

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(dimethylamino)acetyl]-1-methylpiperazin-2-yl]-N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxamide?
The IUPAC name of 2-[4-[2-(dimethylamino)acetyl]-1-methylpiperazin-2-yl]-N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxamide (CID 54677498) is 2-[4-[2-(dimethylamino)acetyl]-1-methylpiperazin-2-yl]-N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxamide.
What is the SMILES notation for 2-[4-[2-(dimethylamino)acetyl]-1-methylpiperazin-2-yl]-N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxamide?
The canonical SMILES for 2-[4-[2-(dimethylamino)acetyl]-1-methylpiperazin-2-yl]-N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxamide is CN(C)CC(=O)N1CCN(C)C(c2nc(C(=O)NCc3ccc(F)cc3)c(O)c(=O)n2C)C1.
What is the InChIKey of 2-[4-[2-(dimethylamino)acetyl]-1-methylpiperazin-2-yl]-N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxamide?
The InChIKey is LXKVCALFXHTWPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29FN6O4/c1-26(2)13-17(30)29-10-9-27(3)16(12-29)20-25-18(19(31)22(33)28(20)4)21(32)24-11-14-5-7-15(23)8-6-14/h5-8,16,31H,9-13H2,1-4H3,(H,24,32).
What are the key properties of 2-[4-[2-(dimethylamino)acetyl]-1-methylpiperazin-2-yl]-N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxamide?
2-[4-[2-(dimethylamino)acetyl]-1-methylpiperazin-2-yl]-N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxamide has a molecular weight of 460.51 g/mol, XLogP of -0.07, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(dimethylamino)acetyl]-1-methylpiperazin-2-yl]-N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxamide is sourced from PubChem (CID 54677498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).