2-[1-(dimethylamino)ethyl]-N-[(4-fluorophenyl)methyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxamide

C16H19FN4O3 — CID 135771894

IUPAC2-[1-(dimethylamino)ethyl]-N-[(4-fluorophenyl)methyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxamide
SMILESCC(c1nc(C(=O)NCc2ccc(F)cc2)c(O)c(=O)[nH]1)N(C)C
InChIInChI=1S/C16H19FN4O3/c1-9(21(2)3)14-19-12(13(22)16(24)20-14)15(23)18-8-10-4-6-11(17)7-5-10/h4-7,9,22H,8H2,1-3H3,(H,18,23)(H,19,20,24)
InChIKeyZLQVRJXQHXDPCO-UHFFFAOYSA-N
MW334.35 g/mol
LogP1.17
Rot. Bonds5

About 2-[1-(dimethylamino)ethyl]-N-[(4-fluorophenyl)methyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxamide

2-[1-(dimethylamino)ethyl]-N-[(4-fluorophenyl)methyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxamide (PubChem CID 135771894) has the molecular formula C16H19FN4O3 and a molecular weight of 334.35 g/mol. Its IUPAC name is 2-[1-(dimethylamino)ethyl]-N-[(4-fluorophenyl)methyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-[1-(dimethylamino)ethyl]-N-[(4-fluorophenyl)methyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxamide
PubChem CID135771894
Molecular FormulaC16H19FN4O3
Molecular Weight334.35 g/mol
Exact Mass334.14
IUPAC Name2-[1-(dimethylamino)ethyl]-N-[(4-fluorophenyl)methyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxamide
SMILESCC(c1nc(C(=O)NCc2ccc(F)cc2)c(O)c(=O)[nH]1)N(C)C
InChIInChI=1S/C16H19FN4O3/c1-9(21(2)3)14-19-12(13(22)16(24)20-14)15(23)18-8-10-4-6-11(17)7-5-10/h4-7,9,22H,8H2,1-3H3,(H,18,23)(H,19,20,24)
InChIKeyZLQVRJXQHXDPCO-UHFFFAOYSA-N
XLogP1.17
TPSA98.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.35
LogP ≤ 51.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(dimethylamino)ethyl]-N-[(4-fluorophenyl)methyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxamide?
The IUPAC name of 2-[1-(dimethylamino)ethyl]-N-[(4-fluorophenyl)methyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxamide (CID 135771894) is 2-[1-(dimethylamino)ethyl]-N-[(4-fluorophenyl)methyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxamide.
What is the SMILES notation for 2-[1-(dimethylamino)ethyl]-N-[(4-fluorophenyl)methyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxamide?
The canonical SMILES for 2-[1-(dimethylamino)ethyl]-N-[(4-fluorophenyl)methyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxamide is CC(c1nc(C(=O)NCc2ccc(F)cc2)c(O)c(=O)[nH]1)N(C)C.
What is the InChIKey of 2-[1-(dimethylamino)ethyl]-N-[(4-fluorophenyl)methyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxamide?
The InChIKey is ZLQVRJXQHXDPCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19FN4O3/c1-9(21(2)3)14-19-12(13(22)16(24)20-14)15(23)18-8-10-4-6-11(17)7-5-10/h4-7,9,22H,8H2,1-3H3,(H,18,23)(H,19,20,24).
What are the key properties of 2-[1-(dimethylamino)ethyl]-N-[(4-fluorophenyl)methyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxamide?
2-[1-(dimethylamino)ethyl]-N-[(4-fluorophenyl)methyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxamide has a molecular weight of 334.35 g/mol, XLogP of 1.17, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(dimethylamino)ethyl]-N-[(4-fluorophenyl)methyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxamide is sourced from PubChem (CID 135771894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).