2-(1,4-dimethylpiperazin-2-yl)-N-[(4-fluorophenyl)methyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxamide

C18H22FN5O3 — CID 135446227

IUPAC2-(1,4-dimethylpiperazin-2-yl)-N-[(4-fluorophenyl)methyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxamide
SMILESCN1CCN(C)C(c2nc(C(=O)NCc3ccc(F)cc3)c(O)c(=O)[nH]2)C1
InChIInChI=1S/C18H22FN5O3/c1-23-7-8-24(2)13(10-23)16-21-14(15(25)18(27)22-16)17(26)20-9-11-3-5-12(19)6-4-11/h3-6,13,25H,7-10H2,1-2H3,(H,20,26)(H,21,22,27)
InChIKeyRLYGGHSVIQHIRZ-UHFFFAOYSA-N
MW375.40 g/mol
LogP0.46
Rot. Bonds4

About 2-(1,4-dimethylpiperazin-2-yl)-N-[(4-fluorophenyl)methyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxamide

2-(1,4-dimethylpiperazin-2-yl)-N-[(4-fluorophenyl)methyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxamide (PubChem CID 135446227) has the molecular formula C18H22FN5O3 and a molecular weight of 375.40 g/mol. Its IUPAC name is 2-(1,4-dimethylpiperazin-2-yl)-N-[(4-fluorophenyl)methyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-(1,4-dimethylpiperazin-2-yl)-N-[(4-fluorophenyl)methyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxamide
PubChem CID135446227
Molecular FormulaC18H22FN5O3
Molecular Weight375.40 g/mol
Exact Mass375.17
IUPAC Name2-(1,4-dimethylpiperazin-2-yl)-N-[(4-fluorophenyl)methyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxamide
SMILESCN1CCN(C)C(c2nc(C(=O)NCc3ccc(F)cc3)c(O)c(=O)[nH]2)C1
InChIInChI=1S/C18H22FN5O3/c1-23-7-8-24(2)13(10-23)16-21-14(15(25)18(27)22-16)17(26)20-9-11-3-5-12(19)6-4-11/h3-6,13,25H,7-10H2,1-2H3,(H,20,26)(H,21,22,27)
InChIKeyRLYGGHSVIQHIRZ-UHFFFAOYSA-N
XLogP0.46
TPSA101.56 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.40
LogP ≤ 50.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(1,4-dimethylpiperazin-2-yl)-N-[(4-fluorophenyl)methyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxamide?
The IUPAC name of 2-(1,4-dimethylpiperazin-2-yl)-N-[(4-fluorophenyl)methyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxamide (CID 135446227) is 2-(1,4-dimethylpiperazin-2-yl)-N-[(4-fluorophenyl)methyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxamide.
What is the SMILES notation for 2-(1,4-dimethylpiperazin-2-yl)-N-[(4-fluorophenyl)methyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxamide?
The canonical SMILES for 2-(1,4-dimethylpiperazin-2-yl)-N-[(4-fluorophenyl)methyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxamide is CN1CCN(C)C(c2nc(C(=O)NCc3ccc(F)cc3)c(O)c(=O)[nH]2)C1.
What is the InChIKey of 2-(1,4-dimethylpiperazin-2-yl)-N-[(4-fluorophenyl)methyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxamide?
The InChIKey is RLYGGHSVIQHIRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FN5O3/c1-23-7-8-24(2)13(10-23)16-21-14(15(25)18(27)22-16)17(26)20-9-11-3-5-12(19)6-4-11/h3-6,13,25H,7-10H2,1-2H3,(H,20,26)(H,21,22,27).
What are the key properties of 2-(1,4-dimethylpiperazin-2-yl)-N-[(4-fluorophenyl)methyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxamide?
2-(1,4-dimethylpiperazin-2-yl)-N-[(4-fluorophenyl)methyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxamide has a molecular weight of 375.40 g/mol, XLogP of 0.46, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-dimethylpiperazin-2-yl)-N-[(4-fluorophenyl)methyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxamide is sourced from PubChem (CID 135446227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).