methyl 4-[[5-fluoro-4-[2-(2-oxo-1,3-oxazinan-3-yl)-4-pyridinyl]pyrimidin-2-yl]amino]cyclohexane-1-carboxylate

C21H24FN5O4 — CID 172591578

IUPACmethyl 4-[[5-fluoro-4-[2-(2-oxo-1,3-oxazinan-3-yl)-4-pyridinyl]pyrimidin-2-yl]amino]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(Nc2ncc(F)c(-c3ccnc(N4CCCOC4=O)c3)n2)CC1
InChIInChI=1S/C21H24FN5O4/c1-30-19(28)13-3-5-15(6-4-13)25-20-24-12-16(22)18(26-20)14-7-8-23-17(11-14)27-9-2-10-31-21(27)29/h7-8,11-13,15H,2-6,9-10H2,1H3,(H,24,25,26)
InChIKeyKYQUFQVRXLSDNV-UHFFFAOYSA-N
MW429.45 g/mol
LogP3.17
Rot. Bonds5

About methyl 4-[[5-fluoro-4-[2-(2-oxo-1,3-oxazinan-3-yl)-4-pyridinyl]pyrimidin-2-yl]amino]cyclohexane-1-carboxylate

methyl 4-[[5-fluoro-4-[2-(2-oxo-1,3-oxazinan-3-yl)-4-pyridinyl]pyrimidin-2-yl]amino]cyclohexane-1-carboxylate (PubChem CID 172591578) has the molecular formula C21H24FN5O4 and a molecular weight of 429.45 g/mol. Its IUPAC name is methyl 4-[[5-fluoro-4-[2-(2-oxo-1,3-oxazinan-3-yl)-4-pyridinyl]pyrimidin-2-yl]amino]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[5-fluoro-4-[2-(2-oxo-1,3-oxazinan-3-yl)-4-pyridinyl]pyrimidin-2-yl]amino]cyclohexane-1-carboxylate
PubChem CID172591578
Molecular FormulaC21H24FN5O4
Molecular Weight429.45 g/mol
Exact Mass429.18
IUPAC Namemethyl 4-[[5-fluoro-4-[2-(2-oxo-1,3-oxazinan-3-yl)-4-pyridinyl]pyrimidin-2-yl]amino]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(Nc2ncc(F)c(-c3ccnc(N4CCCOC4=O)c3)n2)CC1
InChIInChI=1S/C21H24FN5O4/c1-30-19(28)13-3-5-15(6-4-13)25-20-24-12-16(22)18(26-20)14-7-8-23-17(11-14)27-9-2-10-31-21(27)29/h7-8,11-13,15H,2-6,9-10H2,1H3,(H,24,25,26)
InChIKeyKYQUFQVRXLSDNV-UHFFFAOYSA-N
XLogP3.17
TPSA106.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.45
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 4-[[5-fluoro-4-[2-(2-oxo-1,3-oxazinan-3-yl)-4-pyridinyl]pyrimidin-2-yl]amino]cyclohexane-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[5-fluoro-4-[2-(2-oxo-1,3-oxazinan-3-yl)-4-pyridinyl]pyrimidin-2-yl]amino]cyclohexane-1-carboxylate?
The IUPAC name of methyl 4-[[5-fluoro-4-[2-(2-oxo-1,3-oxazinan-3-yl)-4-pyridinyl]pyrimidin-2-yl]amino]cyclohexane-1-carboxylate (CID 172591578) is methyl 4-[[5-fluoro-4-[2-(2-oxo-1,3-oxazinan-3-yl)-4-pyridinyl]pyrimidin-2-yl]amino]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 4-[[5-fluoro-4-[2-(2-oxo-1,3-oxazinan-3-yl)-4-pyridinyl]pyrimidin-2-yl]amino]cyclohexane-1-carboxylate?
The canonical SMILES for methyl 4-[[5-fluoro-4-[2-(2-oxo-1,3-oxazinan-3-yl)-4-pyridinyl]pyrimidin-2-yl]amino]cyclohexane-1-carboxylate is COC(=O)C1CCC(Nc2ncc(F)c(-c3ccnc(N4CCCOC4=O)c3)n2)CC1.
What is the InChIKey of methyl 4-[[5-fluoro-4-[2-(2-oxo-1,3-oxazinan-3-yl)-4-pyridinyl]pyrimidin-2-yl]amino]cyclohexane-1-carboxylate?
The InChIKey is KYQUFQVRXLSDNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN5O4/c1-30-19(28)13-3-5-15(6-4-13)25-20-24-12-16(22)18(26-20)14-7-8-23-17(11-14)27-9-2-10-31-21(27)29/h7-8,11-13,15H,2-6,9-10H2,1H3,(H,24,25,26).
What are the key properties of methyl 4-[[5-fluoro-4-[2-(2-oxo-1,3-oxazinan-3-yl)-4-pyridinyl]pyrimidin-2-yl]amino]cyclohexane-1-carboxylate?
methyl 4-[[5-fluoro-4-[2-(2-oxo-1,3-oxazinan-3-yl)-4-pyridinyl]pyrimidin-2-yl]amino]cyclohexane-1-carboxylate has a molecular weight of 429.45 g/mol, XLogP of 3.17, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[5-fluoro-4-[2-(2-oxo-1,3-oxazinan-3-yl)-4-pyridinyl]pyrimidin-2-yl]amino]cyclohexane-1-carboxylate is sourced from PubChem (CID 172591578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).