methyl 4-[5-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]pyrimidin-2-yl]piperazine-1-carboxylate

C21H19F3N6O4 — CID 52936840

IUPACmethyl 4-[5-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]pyrimidin-2-yl]piperazine-1-carboxylate
SMILESCOC(=O)N1CCN(c2ncc(NC(=O)c3nc(-c4ccccc4)oc3C(F)(F)F)cn2)CC1
InChIInChI=1S/C21H19F3N6O4/c1-33-20(32)30-9-7-29(8-10-30)19-25-11-14(12-26-19)27-17(31)15-16(21(22,23)24)34-18(28-15)13-5-3-2-4-6-13/h2-6,11-12H,7-10H2,1H3,(H,27,31)
InChIKeyDLCZOOQVYHOLGV-UHFFFAOYSA-N
MW476.42 g/mol
LogP3.29
Rot. Bonds4

About methyl 4-[5-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]pyrimidin-2-yl]piperazine-1-carboxylate

methyl 4-[5-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]pyrimidin-2-yl]piperazine-1-carboxylate (PubChem CID 52936840) has the molecular formula C21H19F3N6O4 and a molecular weight of 476.42 g/mol. Its IUPAC name is methyl 4-[5-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]pyrimidin-2-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[5-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]pyrimidin-2-yl]piperazine-1-carboxylate
PubChem CID52936840
Molecular FormulaC21H19F3N6O4
Molecular Weight476.42 g/mol
Exact Mass476.14
IUPAC Namemethyl 4-[5-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]pyrimidin-2-yl]piperazine-1-carboxylate
SMILESCOC(=O)N1CCN(c2ncc(NC(=O)c3nc(-c4ccccc4)oc3C(F)(F)F)cn2)CC1
InChIInChI=1S/C21H19F3N6O4/c1-33-20(32)30-9-7-29(8-10-30)19-25-11-14(12-26-19)27-17(31)15-16(21(22,23)24)34-18(28-15)13-5-3-2-4-6-13/h2-6,11-12H,7-10H2,1H3,(H,27,31)
InChIKeyDLCZOOQVYHOLGV-UHFFFAOYSA-N
XLogP3.29
TPSA113.69 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.42
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]pyrimidin-2-yl]piperazine-1-carboxylate?
The IUPAC name of methyl 4-[5-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]pyrimidin-2-yl]piperazine-1-carboxylate (CID 52936840) is methyl 4-[5-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]pyrimidin-2-yl]piperazine-1-carboxylate.
What is the SMILES notation for methyl 4-[5-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]pyrimidin-2-yl]piperazine-1-carboxylate?
The canonical SMILES for methyl 4-[5-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]pyrimidin-2-yl]piperazine-1-carboxylate is COC(=O)N1CCN(c2ncc(NC(=O)c3nc(-c4ccccc4)oc3C(F)(F)F)cn2)CC1.
What is the InChIKey of methyl 4-[5-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]pyrimidin-2-yl]piperazine-1-carboxylate?
The InChIKey is DLCZOOQVYHOLGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N6O4/c1-33-20(32)30-9-7-29(8-10-30)19-25-11-14(12-26-19)27-17(31)15-16(21(22,23)24)34-18(28-15)13-5-3-2-4-6-13/h2-6,11-12H,7-10H2,1H3,(H,27,31).
What are the key properties of methyl 4-[5-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]pyrimidin-2-yl]piperazine-1-carboxylate?
methyl 4-[5-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]pyrimidin-2-yl]piperazine-1-carboxylate has a molecular weight of 476.42 g/mol, XLogP of 3.29, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[5-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]pyrimidin-2-yl]piperazine-1-carboxylate is sourced from PubChem (CID 52936840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).