N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-6-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidine-4-carboxamide

C21H22FN7O3 — CID 54682002

IUPACN-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-6-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidine-4-carboxamide
SMILESCn1c(N2CCN(c3ncccn3)CC2)nc(C(=O)NCc2ccc(F)cc2)c(O)c1=O
InChIInChI=1S/C21H22FN7O3/c1-27-19(32)17(30)16(18(31)25-13-14-3-5-15(22)6-4-14)26-21(27)29-11-9-28(10-12-29)20-23-7-2-8-24-20/h2-8,30H,9-13H2,1H3,(H,25,31)
InChIKeyYPRLDQDQIAPSED-UHFFFAOYSA-N
MW439.45 g/mol
LogP0.67
Rot. Bonds5

About N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-6-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidine-4-carboxamide

N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-6-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidine-4-carboxamide (PubChem CID 54682002) has the molecular formula C21H22FN7O3 and a molecular weight of 439.45 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-6-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-6-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidine-4-carboxamide
PubChem CID54682002
Molecular FormulaC21H22FN7O3
Molecular Weight439.45 g/mol
Exact Mass439.18
IUPAC NameN-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-6-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidine-4-carboxamide
SMILESCn1c(N2CCN(c3ncccn3)CC2)nc(C(=O)NCc2ccc(F)cc2)c(O)c1=O
InChIInChI=1S/C21H22FN7O3/c1-27-19(32)17(30)16(18(31)25-13-14-3-5-15(22)6-4-14)26-21(27)29-11-9-28(10-12-29)20-23-7-2-8-24-20/h2-8,30H,9-13H2,1H3,(H,25,31)
InChIKeyYPRLDQDQIAPSED-UHFFFAOYSA-N
XLogP0.67
TPSA116.48 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.45
LogP ≤ 50.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-6-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidine-4-carboxamide?
The IUPAC name of N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-6-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidine-4-carboxamide (CID 54682002) is N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-6-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidine-4-carboxamide.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-6-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidine-4-carboxamide?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-6-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidine-4-carboxamide is Cn1c(N2CCN(c3ncccn3)CC2)nc(C(=O)NCc2ccc(F)cc2)c(O)c1=O.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-6-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidine-4-carboxamide?
The InChIKey is YPRLDQDQIAPSED-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN7O3/c1-27-19(32)17(30)16(18(31)25-13-14-3-5-15(22)6-4-14)26-21(27)29-11-9-28(10-12-29)20-23-7-2-8-24-20/h2-8,30H,9-13H2,1H3,(H,25,31).
What are the key properties of N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-6-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidine-4-carboxamide?
N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-6-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidine-4-carboxamide has a molecular weight of 439.45 g/mol, XLogP of 0.67, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-6-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidine-4-carboxamide is sourced from PubChem (CID 54682002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).