N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-6-oxo-2-[2-(pyridazine-3-carbonylamino)propan-2-yl]pyrimidine-4-carboxamide

C21H21FN6O4 — CID 54737249

IUPACN-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-6-oxo-2-[2-(pyridazine-3-carbonylamino)propan-2-yl]pyrimidine-4-carboxamide
SMILESCn1c(C(C)(C)NC(=O)c2cccnn2)nc(C(=O)NCc2ccc(F)cc2)c(O)c1=O
InChIInChI=1S/C21H21FN6O4/c1-21(2,26-17(30)14-5-4-10-24-27-14)20-25-15(16(29)19(32)28(20)3)18(31)23-11-12-6-8-13(22)9-7-12/h4-10,29H,11H2,1-3H3,(H,23,31)(H,26,30)
InChIKeyINZUGTGTHGBOFW-UHFFFAOYSA-N
MW440.44 g/mol
LogP1.01
Rot. Bonds6

About N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-6-oxo-2-[2-(pyridazine-3-carbonylamino)propan-2-yl]pyrimidine-4-carboxamide

N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-6-oxo-2-[2-(pyridazine-3-carbonylamino)propan-2-yl]pyrimidine-4-carboxamide (PubChem CID 54737249) has the molecular formula C21H21FN6O4 and a molecular weight of 440.44 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-6-oxo-2-[2-(pyridazine-3-carbonylamino)propan-2-yl]pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-6-oxo-2-[2-(pyridazine-3-carbonylamino)propan-2-yl]pyrimidine-4-carboxamide
PubChem CID54737249
Molecular FormulaC21H21FN6O4
Molecular Weight440.44 g/mol
Exact Mass440.16
IUPAC NameN-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-6-oxo-2-[2-(pyridazine-3-carbonylamino)propan-2-yl]pyrimidine-4-carboxamide
SMILESCn1c(C(C)(C)NC(=O)c2cccnn2)nc(C(=O)NCc2ccc(F)cc2)c(O)c1=O
InChIInChI=1S/C21H21FN6O4/c1-21(2,26-17(30)14-5-4-10-24-27-14)20-25-15(16(29)19(32)28(20)3)18(31)23-11-12-6-8-13(22)9-7-12/h4-10,29H,11H2,1-3H3,(H,23,31)(H,26,30)
InChIKeyINZUGTGTHGBOFW-UHFFFAOYSA-N
XLogP1.01
TPSA139.10 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.44
LogP ≤ 51.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-6-oxo-2-[2-(pyridazine-3-carbonylamino)propan-2-yl]pyrimidine-4-carboxamide?
The IUPAC name of N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-6-oxo-2-[2-(pyridazine-3-carbonylamino)propan-2-yl]pyrimidine-4-carboxamide (CID 54737249) is N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-6-oxo-2-[2-(pyridazine-3-carbonylamino)propan-2-yl]pyrimidine-4-carboxamide.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-6-oxo-2-[2-(pyridazine-3-carbonylamino)propan-2-yl]pyrimidine-4-carboxamide?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-6-oxo-2-[2-(pyridazine-3-carbonylamino)propan-2-yl]pyrimidine-4-carboxamide is Cn1c(C(C)(C)NC(=O)c2cccnn2)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-[2-(pyridazine-3-carbonylamino)propan-2-yl]pyrimidine-4-carboxamide?
The InChIKey is INZUGTGTHGBOFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN6O4/c1-21(2,26-17(30)14-5-4-10-24-27-14)20-25-15(16(29)19(32)28(20)3)18(31)23-11-12-6-8-13(22)9-7-12/h4-10,29H,11H2,1-3H3,(H,23,31)(H,26,30).
What are the key properties of N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-6-oxo-2-[2-(pyridazine-3-carbonylamino)propan-2-yl]pyrimidine-4-carboxamide?
N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-6-oxo-2-[2-(pyridazine-3-carbonylamino)propan-2-yl]pyrimidine-4-carboxamide has a molecular weight of 440.44 g/mol, XLogP of 1.01, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-6-oxo-2-[2-(pyridazine-3-carbonylamino)propan-2-yl]pyrimidine-4-carboxamide is sourced from PubChem (CID 54737249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).