(2R,5R)-2-[4-(5-ethoxy-2-fluorophenyl)-6-methylpyrimidin-2-yl]-1,9-diazaspiro[4.5]decan-10-one

C21H25FN4O2 — CID 118048807

IUPAC(2R,5R)-2-[4-(5-ethoxy-2-fluorophenyl)-6-methylpyrimidin-2-yl]-1,9-diazaspiro[4.5]decan-10-one
SMILESCCOc1ccc(F)c(-c2cc(C)nc([C@H]3CC[C@@]4(CCCNC4=O)N3)n2)c1
InChIInChI=1S/C21H25FN4O2/c1-3-28-14-5-6-16(22)15(12-14)18-11-13(2)24-19(25-18)17-7-9-21(26-17)8-4-10-23-20(21)27/h5-6,11-12,17,26H,3-4,7-10H2,1-2H3,(H,23,27)/t17-,21-/m1/s1
InChIKeyNDXOYYLRVUMGOC-DYESRHJHSA-N
MW384.46 g/mol
LogP3.06
Rot. Bonds4

About (2R,5R)-2-[4-(5-ethoxy-2-fluorophenyl)-6-methylpyrimidin-2-yl]-1,9-diazaspiro[4.5]decan-10-one

(2R,5R)-2-[4-(5-ethoxy-2-fluorophenyl)-6-methylpyrimidin-2-yl]-1,9-diazaspiro[4.5]decan-10-one (PubChem CID 118048807) has the molecular formula C21H25FN4O2 and a molecular weight of 384.46 g/mol. Its IUPAC name is (2R,5R)-2-[4-(5-ethoxy-2-fluorophenyl)-6-methylpyrimidin-2-yl]-1,9-diazaspiro[4.5]decan-10-one.

Molecular Properties

Compound Name(2R,5R)-2-[4-(5-ethoxy-2-fluorophenyl)-6-methylpyrimidin-2-yl]-1,9-diazaspiro[4.5]decan-10-one
PubChem CID118048807
Molecular FormulaC21H25FN4O2
Molecular Weight384.46 g/mol
Exact Mass384.20
IUPAC Name(2R,5R)-2-[4-(5-ethoxy-2-fluorophenyl)-6-methylpyrimidin-2-yl]-1,9-diazaspiro[4.5]decan-10-one
SMILESCCOc1ccc(F)c(-c2cc(C)nc([C@H]3CC[C@@]4(CCCNC4=O)N3)n2)c1
InChIInChI=1S/C21H25FN4O2/c1-3-28-14-5-6-16(22)15(12-14)18-11-13(2)24-19(25-18)17-7-9-21(26-17)8-4-10-23-20(21)27/h5-6,11-12,17,26H,3-4,7-10H2,1-2H3,(H,23,27)/t17-,21-/m1/s1
InChIKeyNDXOYYLRVUMGOC-DYESRHJHSA-N
XLogP3.06
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.46
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R,5R)-2-[4-(5-ethoxy-2-fluorophenyl)-6-methylpyrimidin-2-yl]-1,9-diazaspiro[4.5]decan-10-one?
The IUPAC name of (2R,5R)-2-[4-(5-ethoxy-2-fluorophenyl)-6-methylpyrimidin-2-yl]-1,9-diazaspiro[4.5]decan-10-one (CID 118048807) is (2R,5R)-2-[4-(5-ethoxy-2-fluorophenyl)-6-methylpyrimidin-2-yl]-1,9-diazaspiro[4.5]decan-10-one.
What is the SMILES notation for (2R,5R)-2-[4-(5-ethoxy-2-fluorophenyl)-6-methylpyrimidin-2-yl]-1,9-diazaspiro[4.5]decan-10-one?
The canonical SMILES for (2R,5R)-2-[4-(5-ethoxy-2-fluorophenyl)-6-methylpyrimidin-2-yl]-1,9-diazaspiro[4.5]decan-10-one is CCOc1ccc(F)c(-c2cc(C)nc([C@H]3CC[C@@]4(CCCNC4=O)N3)n2)c1.
What is the InChIKey of (2R,5R)-2-[4-(5-ethoxy-2-fluorophenyl)-6-methylpyrimidin-2-yl]-1,9-diazaspiro[4.5]decan-10-one?
The InChIKey is NDXOYYLRVUMGOC-DYESRHJHSA-N. The full InChI is InChI=1S/C21H25FN4O2/c1-3-28-14-5-6-16(22)15(12-14)18-11-13(2)24-19(25-18)17-7-9-21(26-17)8-4-10-23-20(21)27/h5-6,11-12,17,26H,3-4,7-10H2,1-2H3,(H,23,27)/t17-,21-/m1/s1.
What are the key properties of (2R,5R)-2-[4-(5-ethoxy-2-fluorophenyl)-6-methylpyrimidin-2-yl]-1,9-diazaspiro[4.5]decan-10-one?
(2R,5R)-2-[4-(5-ethoxy-2-fluorophenyl)-6-methylpyrimidin-2-yl]-1,9-diazaspiro[4.5]decan-10-one has a molecular weight of 384.46 g/mol, XLogP of 3.06, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5R)-2-[4-(5-ethoxy-2-fluorophenyl)-6-methylpyrimidin-2-yl]-1,9-diazaspiro[4.5]decan-10-one is sourced from PubChem (CID 118048807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).