6-amino-5-(3-fluoro-4-methoxybenzenecarboximidoyl)-3-methyl-2-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrimidin-4-one

C22H28FN5O3 — CID 138613565

IUPAC6-amino-5-(3-fluoro-4-methoxybenzenecarboximidoyl)-3-methyl-2-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrimidin-4-one
SMILES[H]/N=C(\c1ccc(OC)c(F)c1)c1c(N)nc(N2CCC3(CC2)CO[C@@H](C)C3)n(C)c1=O
InChIInChI=1S/C22H28FN5O3/c1-13-11-22(12-31-13)6-8-28(9-7-22)21-26-19(25)17(20(29)27(21)2)18(24)14-4-5-16(30-3)15(23)10-14/h4-5,10,13,24H,6-9,11-12,25H2,1-3H3/b24-18+/t13-/m0/s1
InChIKeyLMWABFBYMLMUDT-LRSRPGHXSA-N
MW429.50 g/mol
LogP2.32
Rot. Bonds4

About 6-amino-5-(3-fluoro-4-methoxybenzenecarboximidoyl)-3-methyl-2-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrimidin-4-one

6-amino-5-(3-fluoro-4-methoxybenzenecarboximidoyl)-3-methyl-2-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrimidin-4-one (PubChem CID 138613565) has the molecular formula C22H28FN5O3 and a molecular weight of 429.50 g/mol. Its IUPAC name is 6-amino-5-(3-fluoro-4-methoxybenzenecarboximidoyl)-3-methyl-2-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrimidin-4-one.

Molecular Properties

Compound Name6-amino-5-(3-fluoro-4-methoxybenzenecarboximidoyl)-3-methyl-2-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrimidin-4-one
PubChem CID138613565
Molecular FormulaC22H28FN5O3
Molecular Weight429.50 g/mol
Exact Mass429.22
IUPAC Name6-amino-5-(3-fluoro-4-methoxybenzenecarboximidoyl)-3-methyl-2-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrimidin-4-one
SMILES[H]/N=C(\c1ccc(OC)c(F)c1)c1c(N)nc(N2CCC3(CC2)CO[C@@H](C)C3)n(C)c1=O
InChIInChI=1S/C22H28FN5O3/c1-13-11-22(12-31-13)6-8-28(9-7-22)21-26-19(25)17(20(29)27(21)2)18(24)14-4-5-16(30-3)15(23)10-14/h4-5,10,13,24H,6-9,11-12,25H2,1-3H3/b24-18+/t13-/m0/s1
InChIKeyLMWABFBYMLMUDT-LRSRPGHXSA-N
XLogP2.32
TPSA106.46 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.50
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-amino-5-(3-fluoro-4-methoxybenzenecarboximidoyl)-3-methyl-2-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrimidin-4-one?
The IUPAC name of 6-amino-5-(3-fluoro-4-methoxybenzenecarboximidoyl)-3-methyl-2-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrimidin-4-one (CID 138613565) is 6-amino-5-(3-fluoro-4-methoxybenzenecarboximidoyl)-3-methyl-2-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrimidin-4-one.
What is the SMILES notation for 6-amino-5-(3-fluoro-4-methoxybenzenecarboximidoyl)-3-methyl-2-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrimidin-4-one?
The canonical SMILES for 6-amino-5-(3-fluoro-4-methoxybenzenecarboximidoyl)-3-methyl-2-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrimidin-4-one is [H]/N=C(\c1ccc(OC)c(F)c1)c1c(N)nc(N2CCC3(CC2)CO[C@@H](C)C3)n(C)c1=O.
What is the InChIKey of 6-amino-5-(3-fluoro-4-methoxybenzenecarboximidoyl)-3-methyl-2-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrimidin-4-one?
The InChIKey is LMWABFBYMLMUDT-LRSRPGHXSA-N. The full InChI is InChI=1S/C22H28FN5O3/c1-13-11-22(12-31-13)6-8-28(9-7-22)21-26-19(25)17(20(29)27(21)2)18(24)14-4-5-16(30-3)15(23)10-14/h4-5,10,13,24H,6-9,11-12,25H2,1-3H3/b24-18+/t13-/m0/s1.
What are the key properties of 6-amino-5-(3-fluoro-4-methoxybenzenecarboximidoyl)-3-methyl-2-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrimidin-4-one?
6-amino-5-(3-fluoro-4-methoxybenzenecarboximidoyl)-3-methyl-2-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrimidin-4-one has a molecular weight of 429.50 g/mol, XLogP of 2.32, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-5-(3-fluoro-4-methoxybenzenecarboximidoyl)-3-methyl-2-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrimidin-4-one is sourced from PubChem (CID 138613565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).