4-phenyl-N-[2-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-5-yl]oxane-4-carboxamide

C22H25N5O2 — CID 122300602

IUPAC4-phenyl-N-[2-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-5-yl]oxane-4-carboxamide
SMILESCc1nn(-c2ncc(NC(=O)C3(c4ccccc4)CCOCC3)cn2)c(C)c1C
InChIInChI=1S/C22H25N5O2/c1-15-16(2)26-27(17(15)3)21-23-13-19(14-24-21)25-20(28)22(9-11-29-12-10-22)18-7-5-4-6-8-18/h4-8,13-14H,9-12H2,1-3H3,(H,25,28)
InChIKeyMFEHKGDCLXTJHP-UHFFFAOYSA-N
MW391.48 g/mol
LogP3.27
Rot. Bonds4

About 4-phenyl-N-[2-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-5-yl]oxane-4-carboxamide

4-phenyl-N-[2-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-5-yl]oxane-4-carboxamide (PubChem CID 122300602) has the molecular formula C22H25N5O2 and a molecular weight of 391.48 g/mol. Its IUPAC name is 4-phenyl-N-[2-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-5-yl]oxane-4-carboxamide.

Molecular Properties

Compound Name4-phenyl-N-[2-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-5-yl]oxane-4-carboxamide
PubChem CID122300602
Molecular FormulaC22H25N5O2
Molecular Weight391.48 g/mol
Exact Mass391.20
IUPAC Name4-phenyl-N-[2-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-5-yl]oxane-4-carboxamide
SMILESCc1nn(-c2ncc(NC(=O)C3(c4ccccc4)CCOCC3)cn2)c(C)c1C
InChIInChI=1S/C22H25N5O2/c1-15-16(2)26-27(17(15)3)21-23-13-19(14-24-21)25-20(28)22(9-11-29-12-10-22)18-7-5-4-6-8-18/h4-8,13-14H,9-12H2,1-3H3,(H,25,28)
InChIKeyMFEHKGDCLXTJHP-UHFFFAOYSA-N
XLogP3.27
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.48
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-phenyl-N-[2-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-5-yl]oxane-4-carboxamide?
The IUPAC name of 4-phenyl-N-[2-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-5-yl]oxane-4-carboxamide (CID 122300602) is 4-phenyl-N-[2-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-5-yl]oxane-4-carboxamide.
What is the SMILES notation for 4-phenyl-N-[2-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-5-yl]oxane-4-carboxamide?
The canonical SMILES for 4-phenyl-N-[2-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-5-yl]oxane-4-carboxamide is Cc1nn(-c2ncc(NC(=O)C3(c4ccccc4)CCOCC3)cn2)c(C)c1C.
What is the InChIKey of 4-phenyl-N-[2-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-5-yl]oxane-4-carboxamide?
The InChIKey is MFEHKGDCLXTJHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O2/c1-15-16(2)26-27(17(15)3)21-23-13-19(14-24-21)25-20(28)22(9-11-29-12-10-22)18-7-5-4-6-8-18/h4-8,13-14H,9-12H2,1-3H3,(H,25,28).
What are the key properties of 4-phenyl-N-[2-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-5-yl]oxane-4-carboxamide?
4-phenyl-N-[2-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-5-yl]oxane-4-carboxamide has a molecular weight of 391.48 g/mol, XLogP of 3.27, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-N-[2-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-5-yl]oxane-4-carboxamide is sourced from PubChem (CID 122300602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).