N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-2-(1-methyl-4-propan-2-ylpiperazin-2-yl)-6-oxopyrimidine-4-carboxamide

C21H28FN5O3 — CID 54677496

IUPACN-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-2-(1-methyl-4-propan-2-ylpiperazin-2-yl)-6-oxopyrimidine-4-carboxamide
SMILESCC(C)N1CCN(C)C(c2nc(C(=O)NCc3ccc(F)cc3)c(O)c(=O)n2C)C1
InChIInChI=1S/C21H28FN5O3/c1-13(2)27-10-9-25(3)16(12-27)19-24-17(18(28)21(30)26(19)4)20(29)23-11-14-5-7-15(22)8-6-14/h5-8,13,16,28H,9-12H2,1-4H3,(H,23,29)
InChIKeyFIYYRRFBOOVAHE-UHFFFAOYSA-N
MW417.49 g/mol
LogP1.25
Rot. Bonds5

About N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-2-(1-methyl-4-propan-2-ylpiperazin-2-yl)-6-oxopyrimidine-4-carboxamide

N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-2-(1-methyl-4-propan-2-ylpiperazin-2-yl)-6-oxopyrimidine-4-carboxamide (PubChem CID 54677496) has the molecular formula C21H28FN5O3 and a molecular weight of 417.49 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-2-(1-methyl-4-propan-2-ylpiperazin-2-yl)-6-oxopyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-2-(1-methyl-4-propan-2-ylpiperazin-2-yl)-6-oxopyrimidine-4-carboxamide
PubChem CID54677496
Molecular FormulaC21H28FN5O3
Molecular Weight417.49 g/mol
Exact Mass417.22
IUPAC NameN-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-2-(1-methyl-4-propan-2-ylpiperazin-2-yl)-6-oxopyrimidine-4-carboxamide
SMILESCC(C)N1CCN(C)C(c2nc(C(=O)NCc3ccc(F)cc3)c(O)c(=O)n2C)C1
InChIInChI=1S/C21H28FN5O3/c1-13(2)27-10-9-25(3)16(12-27)19-24-17(18(28)21(30)26(19)4)20(29)23-11-14-5-7-15(22)8-6-14/h5-8,13,16,28H,9-12H2,1-4H3,(H,23,29)
InChIKeyFIYYRRFBOOVAHE-UHFFFAOYSA-N
XLogP1.25
TPSA90.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.49
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-2-(1-methyl-4-propan-2-ylpiperazin-2-yl)-6-oxopyrimidine-4-carboxamide?
The IUPAC name of N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-2-(1-methyl-4-propan-2-ylpiperazin-2-yl)-6-oxopyrimidine-4-carboxamide (CID 54677496) is N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-2-(1-methyl-4-propan-2-ylpiperazin-2-yl)-6-oxopyrimidine-4-carboxamide.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-2-(1-methyl-4-propan-2-ylpiperazin-2-yl)-6-oxopyrimidine-4-carboxamide?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-2-(1-methyl-4-propan-2-ylpiperazin-2-yl)-6-oxopyrimidine-4-carboxamide is CC(C)N1CCN(C)C(c2nc(C(=O)NCc3ccc(F)cc3)c(O)c(=O)n2C)C1.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-2-(1-methyl-4-propan-2-ylpiperazin-2-yl)-6-oxopyrimidine-4-carboxamide?
The InChIKey is FIYYRRFBOOVAHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28FN5O3/c1-13(2)27-10-9-25(3)16(12-27)19-24-17(18(28)21(30)26(19)4)20(29)23-11-14-5-7-15(22)8-6-14/h5-8,13,16,28H,9-12H2,1-4H3,(H,23,29).
What are the key properties of N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-2-(1-methyl-4-propan-2-ylpiperazin-2-yl)-6-oxopyrimidine-4-carboxamide?
N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-2-(1-methyl-4-propan-2-ylpiperazin-2-yl)-6-oxopyrimidine-4-carboxamide has a molecular weight of 417.49 g/mol, XLogP of 1.25, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-2-(1-methyl-4-propan-2-ylpiperazin-2-yl)-6-oxopyrimidine-4-carboxamide is sourced from PubChem (CID 54677496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).