3-[[5-(4-fluorophenyl)pyrimidin-2-yl]amino]-N-(oxolan-2-ylmethyl)benzamide

C22H21FN4O2 — CID 50826557

IUPAC3-[[5-(4-fluorophenyl)pyrimidin-2-yl]amino]-N-(oxolan-2-ylmethyl)benzamide
SMILESO=C(NCC1CCCO1)c1cccc(Nc2ncc(-c3ccc(F)cc3)cn2)c1
InChIInChI=1S/C22H21FN4O2/c23-18-8-6-15(7-9-18)17-12-25-22(26-13-17)27-19-4-1-3-16(11-19)21(28)24-14-20-5-2-10-29-20/h1,3-4,6-9,11-13,20H,2,5,10,14H2,(H,24,28)(H,25,26,27)
InChIKeyPIYLNHKDQGOSPG-UHFFFAOYSA-N
MW392.43 g/mol
LogP3.94
Rot. Bonds6

About 3-[[5-(4-fluorophenyl)pyrimidin-2-yl]amino]-N-(oxolan-2-ylmethyl)benzamide

3-[[5-(4-fluorophenyl)pyrimidin-2-yl]amino]-N-(oxolan-2-ylmethyl)benzamide (PubChem CID 50826557) has the molecular formula C22H21FN4O2 and a molecular weight of 392.43 g/mol. Its IUPAC name is 3-[[5-(4-fluorophenyl)pyrimidin-2-yl]amino]-N-(oxolan-2-ylmethyl)benzamide.

Molecular Properties

Compound Name3-[[5-(4-fluorophenyl)pyrimidin-2-yl]amino]-N-(oxolan-2-ylmethyl)benzamide
PubChem CID50826557
Molecular FormulaC22H21FN4O2
Molecular Weight392.43 g/mol
Exact Mass392.16
IUPAC Name3-[[5-(4-fluorophenyl)pyrimidin-2-yl]amino]-N-(oxolan-2-ylmethyl)benzamide
SMILESO=C(NCC1CCCO1)c1cccc(Nc2ncc(-c3ccc(F)cc3)cn2)c1
InChIInChI=1S/C22H21FN4O2/c23-18-8-6-15(7-9-18)17-12-25-22(26-13-17)27-19-4-1-3-16(11-19)21(28)24-14-20-5-2-10-29-20/h1,3-4,6-9,11-13,20H,2,5,10,14H2,(H,24,28)(H,25,26,27)
InChIKeyPIYLNHKDQGOSPG-UHFFFAOYSA-N
XLogP3.94
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.43
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-(4-fluorophenyl)pyrimidin-2-yl]amino]-N-(oxolan-2-ylmethyl)benzamide?
The IUPAC name of 3-[[5-(4-fluorophenyl)pyrimidin-2-yl]amino]-N-(oxolan-2-ylmethyl)benzamide (CID 50826557) is 3-[[5-(4-fluorophenyl)pyrimidin-2-yl]amino]-N-(oxolan-2-ylmethyl)benzamide.
What is the SMILES notation for 3-[[5-(4-fluorophenyl)pyrimidin-2-yl]amino]-N-(oxolan-2-ylmethyl)benzamide?
The canonical SMILES for 3-[[5-(4-fluorophenyl)pyrimidin-2-yl]amino]-N-(oxolan-2-ylmethyl)benzamide is O=C(NCC1CCCO1)c1cccc(Nc2ncc(-c3ccc(F)cc3)cn2)c1.
What is the InChIKey of 3-[[5-(4-fluorophenyl)pyrimidin-2-yl]amino]-N-(oxolan-2-ylmethyl)benzamide?
The InChIKey is PIYLNHKDQGOSPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN4O2/c23-18-8-6-15(7-9-18)17-12-25-22(26-13-17)27-19-4-1-3-16(11-19)21(28)24-14-20-5-2-10-29-20/h1,3-4,6-9,11-13,20H,2,5,10,14H2,(H,24,28)(H,25,26,27).
What are the key properties of 3-[[5-(4-fluorophenyl)pyrimidin-2-yl]amino]-N-(oxolan-2-ylmethyl)benzamide?
3-[[5-(4-fluorophenyl)pyrimidin-2-yl]amino]-N-(oxolan-2-ylmethyl)benzamide has a molecular weight of 392.43 g/mol, XLogP of 3.94, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(4-fluorophenyl)pyrimidin-2-yl]amino]-N-(oxolan-2-ylmethyl)benzamide is sourced from PubChem (CID 50826557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).