2-(1,4-dimethyl-5-oxopiperazin-2-yl)-N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxamide

C19H22FN5O4 — CID 54677495

IUPAC2-(1,4-dimethyl-5-oxopiperazin-2-yl)-N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxamide
SMILESCN1CC(c2nc(C(=O)NCc3ccc(F)cc3)c(O)c(=O)n2C)N(C)CC1=O
InChIInChI=1S/C19H22FN5O4/c1-23-10-14(26)24(2)9-13(23)17-22-15(16(27)19(29)25(17)3)18(28)21-8-11-4-6-12(20)7-5-11/h4-7,13,27H,8-10H2,1-3H3,(H,21,28)
InChIKeyRJEHKGPNYYHDMN-UHFFFAOYSA-N
MW403.41 g/mol
LogP-0.00
Rot. Bonds4

About 2-(1,4-dimethyl-5-oxopiperazin-2-yl)-N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxamide

2-(1,4-dimethyl-5-oxopiperazin-2-yl)-N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxamide (PubChem CID 54677495) has the molecular formula C19H22FN5O4 and a molecular weight of 403.41 g/mol. Its IUPAC name is 2-(1,4-dimethyl-5-oxopiperazin-2-yl)-N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-(1,4-dimethyl-5-oxopiperazin-2-yl)-N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxamide
PubChem CID54677495
Molecular FormulaC19H22FN5O4
Molecular Weight403.41 g/mol
Exact Mass403.17
IUPAC Name2-(1,4-dimethyl-5-oxopiperazin-2-yl)-N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxamide
SMILESCN1CC(c2nc(C(=O)NCc3ccc(F)cc3)c(O)c(=O)n2C)N(C)CC1=O
InChIInChI=1S/C19H22FN5O4/c1-23-10-14(26)24(2)9-13(23)17-22-15(16(27)19(29)25(17)3)18(28)21-8-11-4-6-12(20)7-5-11/h4-7,13,27H,8-10H2,1-3H3,(H,21,28)
InChIKeyRJEHKGPNYYHDMN-UHFFFAOYSA-N
XLogP-0.00
TPSA107.77 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.41
LogP ≤ 5-0.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(1,4-dimethyl-5-oxopiperazin-2-yl)-N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxamide?
The IUPAC name of 2-(1,4-dimethyl-5-oxopiperazin-2-yl)-N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxamide (CID 54677495) is 2-(1,4-dimethyl-5-oxopiperazin-2-yl)-N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxamide.
What is the SMILES notation for 2-(1,4-dimethyl-5-oxopiperazin-2-yl)-N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxamide?
The canonical SMILES for 2-(1,4-dimethyl-5-oxopiperazin-2-yl)-N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxamide is CN1CC(c2nc(C(=O)NCc3ccc(F)cc3)c(O)c(=O)n2C)N(C)CC1=O.
What is the InChIKey of 2-(1,4-dimethyl-5-oxopiperazin-2-yl)-N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxamide?
The InChIKey is RJEHKGPNYYHDMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FN5O4/c1-23-10-14(26)24(2)9-13(23)17-22-15(16(27)19(29)25(17)3)18(28)21-8-11-4-6-12(20)7-5-11/h4-7,13,27H,8-10H2,1-3H3,(H,21,28).
What are the key properties of 2-(1,4-dimethyl-5-oxopiperazin-2-yl)-N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxamide?
2-(1,4-dimethyl-5-oxopiperazin-2-yl)-N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxamide has a molecular weight of 403.41 g/mol, XLogP of -0.00, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-dimethyl-5-oxopiperazin-2-yl)-N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxamide is sourced from PubChem (CID 54677495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).