N-[(4-fluoro-3-methoxyphenyl)methyl]-6-[5-[1-(2-hydroxyethyl)pyrazol-4-yl]-4,5-dihydro-1,2-oxazol-3-yl]-2-methylpyrimidine-4-carboxamide

C22H23FN6O4 — CID 89184512

IUPACN-[(4-fluoro-3-methoxyphenyl)methyl]-6-[5-[1-(2-hydroxyethyl)pyrazol-4-yl]-4,5-dihydro-1,2-oxazol-3-yl]-2-methylpyrimidine-4-carboxamide
SMILESCOc1cc(CNC(=O)c2cc(C3=NOC(c4cnn(CCO)c4)C3)nc(C)n2)ccc1F
InChIInChI=1S/C22H23FN6O4/c1-13-26-17(18-9-20(33-28-18)15-11-25-29(12-15)5-6-30)8-19(27-13)22(31)24-10-14-3-4-16(23)21(7-14)32-2/h3-4,7-8,11-12,20,30H,5-6,9-10H2,1-2H3,(H,24,31)
InChIKeyKJQSKXAQWAKIPY-UHFFFAOYSA-N
MW454.46 g/mol
LogP1.92
Rot. Bonds8

About N-[(4-fluoro-3-methoxyphenyl)methyl]-6-[5-[1-(2-hydroxyethyl)pyrazol-4-yl]-4,5-dihydro-1,2-oxazol-3-yl]-2-methylpyrimidine-4-carboxamide

N-[(4-fluoro-3-methoxyphenyl)methyl]-6-[5-[1-(2-hydroxyethyl)pyrazol-4-yl]-4,5-dihydro-1,2-oxazol-3-yl]-2-methylpyrimidine-4-carboxamide (PubChem CID 89184512) has the molecular formula C22H23FN6O4 and a molecular weight of 454.46 g/mol. Its IUPAC name is N-[(4-fluoro-3-methoxyphenyl)methyl]-6-[5-[1-(2-hydroxyethyl)pyrazol-4-yl]-4,5-dihydro-1,2-oxazol-3-yl]-2-methylpyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-[(4-fluoro-3-methoxyphenyl)methyl]-6-[5-[1-(2-hydroxyethyl)pyrazol-4-yl]-4,5-dihydro-1,2-oxazol-3-yl]-2-methylpyrimidine-4-carboxamide
PubChem CID89184512
Molecular FormulaC22H23FN6O4
Molecular Weight454.46 g/mol
Exact Mass454.18
IUPAC NameN-[(4-fluoro-3-methoxyphenyl)methyl]-6-[5-[1-(2-hydroxyethyl)pyrazol-4-yl]-4,5-dihydro-1,2-oxazol-3-yl]-2-methylpyrimidine-4-carboxamide
SMILESCOc1cc(CNC(=O)c2cc(C3=NOC(c4cnn(CCO)c4)C3)nc(C)n2)ccc1F
InChIInChI=1S/C22H23FN6O4/c1-13-26-17(18-9-20(33-28-18)15-11-25-29(12-15)5-6-30)8-19(27-13)22(31)24-10-14-3-4-16(23)21(7-14)32-2/h3-4,7-8,11-12,20,30H,5-6,9-10H2,1-2H3,(H,24,31)
InChIKeyKJQSKXAQWAKIPY-UHFFFAOYSA-N
XLogP1.92
TPSA123.75 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.46
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[(4-fluoro-3-methoxyphenyl)methyl]-6-[5-[1-(2-hydroxyethyl)pyrazol-4-yl]-4,5-dihydro-1,2-oxazol-3-yl]-2-methylpyrimidine-4-carboxamide?
The IUPAC name of N-[(4-fluoro-3-methoxyphenyl)methyl]-6-[5-[1-(2-hydroxyethyl)pyrazol-4-yl]-4,5-dihydro-1,2-oxazol-3-yl]-2-methylpyrimidine-4-carboxamide (CID 89184512) is N-[(4-fluoro-3-methoxyphenyl)methyl]-6-[5-[1-(2-hydroxyethyl)pyrazol-4-yl]-4,5-dihydro-1,2-oxazol-3-yl]-2-methylpyrimidine-4-carboxamide.
What is the SMILES notation for N-[(4-fluoro-3-methoxyphenyl)methyl]-6-[5-[1-(2-hydroxyethyl)pyrazol-4-yl]-4,5-dihydro-1,2-oxazol-3-yl]-2-methylpyrimidine-4-carboxamide?
The canonical SMILES for N-[(4-fluoro-3-methoxyphenyl)methyl]-6-[5-[1-(2-hydroxyethyl)pyrazol-4-yl]-4,5-dihydro-1,2-oxazol-3-yl]-2-methylpyrimidine-4-carboxamide is COc1cc(CNC(=O)c2cc(C3=NOC(c4cnn(CCO)c4)C3)nc(C)n2)ccc1F.
What is the InChIKey of N-[(4-fluoro-3-methoxyphenyl)methyl]-6-[5-[1-(2-hydroxyethyl)pyrazol-4-yl]-4,5-dihydro-1,2-oxazol-3-yl]-2-methylpyrimidine-4-carboxamide?
The InChIKey is KJQSKXAQWAKIPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN6O4/c1-13-26-17(18-9-20(33-28-18)15-11-25-29(12-15)5-6-30)8-19(27-13)22(31)24-10-14-3-4-16(23)21(7-14)32-2/h3-4,7-8,11-12,20,30H,5-6,9-10H2,1-2H3,(H,24,31).
What are the key properties of N-[(4-fluoro-3-methoxyphenyl)methyl]-6-[5-[1-(2-hydroxyethyl)pyrazol-4-yl]-4,5-dihydro-1,2-oxazol-3-yl]-2-methylpyrimidine-4-carboxamide?
N-[(4-fluoro-3-methoxyphenyl)methyl]-6-[5-[1-(2-hydroxyethyl)pyrazol-4-yl]-4,5-dihydro-1,2-oxazol-3-yl]-2-methylpyrimidine-4-carboxamide has a molecular weight of 454.46 g/mol, XLogP of 1.92, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluoro-3-methoxyphenyl)methyl]-6-[5-[1-(2-hydroxyethyl)pyrazol-4-yl]-4,5-dihydro-1,2-oxazol-3-yl]-2-methylpyrimidine-4-carboxamide is sourced from PubChem (CID 89184512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).