(E)-N'-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-6-fluoropyrimidin-4-yl]-4-imino-3-(5-methoxypyrimidin-2-yl)but-2-enimidamide

C19H23FN8O2 — CID 169200618

IUPAC(E)-N'-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-6-fluoropyrimidin-4-yl]-4-imino-3-(5-methoxypyrimidin-2-yl)but-2-enimidamide
SMILES[H]/N=C/C(=C\C(N)=N\c1cc(F)nc(N2C[C@@H](C)O[C@@H](C)C2)n1)c1ncc(OC)cn1
InChIInChI=1S/C19H23FN8O2/c1-11-9-28(10-12(2)30-11)19-25-15(20)5-17(27-19)26-16(22)4-13(6-21)18-23-7-14(29-3)8-24-18/h4-8,11-12,21H,9-10H2,1-3H3,(H2,22,25,26,27)/b13-4+,21-6+/t11-,12+
InChIKeySCTYCRLUFSEJDB-AYSPPDOMSA-N
MW414.45 g/mol
LogP1.75
Rot. Bonds6

About (E)-N'-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-6-fluoropyrimidin-4-yl]-4-imino-3-(5-methoxypyrimidin-2-yl)but-2-enimidamide

(E)-N'-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-6-fluoropyrimidin-4-yl]-4-imino-3-(5-methoxypyrimidin-2-yl)but-2-enimidamide (PubChem CID 169200618) has the molecular formula C19H23FN8O2 and a molecular weight of 414.45 g/mol. Its IUPAC name is (E)-N'-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-6-fluoropyrimidin-4-yl]-4-imino-3-(5-methoxypyrimidin-2-yl)but-2-enimidamide.

Molecular Properties

Compound Name(E)-N'-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-6-fluoropyrimidin-4-yl]-4-imino-3-(5-methoxypyrimidin-2-yl)but-2-enimidamide
PubChem CID169200618
Molecular FormulaC19H23FN8O2
Molecular Weight414.45 g/mol
Exact Mass414.19
IUPAC Name(E)-N'-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-6-fluoropyrimidin-4-yl]-4-imino-3-(5-methoxypyrimidin-2-yl)but-2-enimidamide
SMILES[H]/N=C/C(=C\C(N)=N\c1cc(F)nc(N2C[C@@H](C)O[C@@H](C)C2)n1)c1ncc(OC)cn1
InChIInChI=1S/C19H23FN8O2/c1-11-9-28(10-12(2)30-11)19-25-15(20)5-17(27-19)26-16(22)4-13(6-21)18-23-7-14(29-3)8-24-18/h4-8,11-12,21H,9-10H2,1-3H3,(H2,22,25,26,27)/b13-4+,21-6+/t11-,12+
InChIKeySCTYCRLUFSEJDB-AYSPPDOMSA-N
XLogP1.75
TPSA135.49 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.45
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze (E)-N'-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-6-fluoropyrimidin-4-yl]-4-imino-3-(5-methoxypyrimidin-2-yl)but-2-enimidamide with MolForge

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Related Compounds

(Z)-N'-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]pyrimidin-4-yl]-3-(2-fluoro-4-methoxyphenyl)-4-iminobut-2-enimidamide;molecular hydrogen
CID 169200791
(Z)-3-[4-(dimethylamino)phenyl]-N'-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyrimidin-4-yl]-4-iminobut-2-enimidamide
CID 169200937
(Z)-3-[4-(difluoromethoxy)phenyl]-N'-[2-(2,6-dimethylmorpholin-4-yl)-5-fluoro-4-pyridinyl]-4-iminobut-2-enimidamide
CID 169200883
2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-6-fluoro-N-[5-(5-methoxypyrazin-2-yl)pyridazin-3-yl]pyrimidin-4-amine
CID 169200711
(2R,6S)-4-(5-bromo-4-methoxypyrimidin-2-yl)-2,6-dimethylmorpholine
CID 69088090
1-(5-methoxypyrimidin-2-yl)azetidin-3-ol
CID 118346552
4-(2,6-dimethylmorpholin-4-yl)-1-hydroxy-6-imino-1,3,5-triazin-2-amine
CID 139772646
2-(2,6-dimethylmorpholin-4-yl)-N'-hydroxy-4-methoxybenzenecarboximidamide
CID 81302590
2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-N-[5-(2-fluoro-4-methoxyphenyl)pyridazin-3-yl]pyrimidin-4-amine
CID 169200487
2-(chloromethyl)-4-(4-methoxy-6-methylpyrimidin-2-yl)-6-methylmorpholine
CID 102937027
(2R,6S)-4-(5-chloropyrimidin-2-yl)-2,6-dimethylmorpholine
CID 124761431
2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-6-methylpyridine-3-carboximidamide
CID 104958903

Frequently Asked Questions

What is the IUPAC name of (E)-N'-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-6-fluoropyrimidin-4-yl]-4-imino-3-(5-methoxypyrimidin-2-yl)but-2-enimidamide?
The IUPAC name of (E)-N'-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-6-fluoropyrimidin-4-yl]-4-imino-3-(5-methoxypyrimidin-2-yl)but-2-enimidamide (CID 169200618) is (E)-N'-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-6-fluoropyrimidin-4-yl]-4-imino-3-(5-methoxypyrimidin-2-yl)but-2-enimidamide.
What is the SMILES notation for (E)-N'-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-6-fluoropyrimidin-4-yl]-4-imino-3-(5-methoxypyrimidin-2-yl)but-2-enimidamide?
The canonical SMILES for (E)-N'-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-6-fluoropyrimidin-4-yl]-4-imino-3-(5-methoxypyrimidin-2-yl)but-2-enimidamide is [H]/N=C/C(=C\C(N)=N\c1cc(F)nc(N2C[C@@H](C)O[C@@H](C)C2)n1)c1ncc(OC)cn1.
What is the InChIKey of (E)-N'-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-6-fluoropyrimidin-4-yl]-4-imino-3-(5-methoxypyrimidin-2-yl)but-2-enimidamide?
The InChIKey is SCTYCRLUFSEJDB-AYSPPDOMSA-N. The full InChI is InChI=1S/C19H23FN8O2/c1-11-9-28(10-12(2)30-11)19-25-15(20)5-17(27-19)26-16(22)4-13(6-21)18-23-7-14(29-3)8-24-18/h4-8,11-12,21H,9-10H2,1-3H3,(H2,22,25,26,27)/b13-4+,21-6+/t11-,12+.
What are the key properties of (E)-N'-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-6-fluoropyrimidin-4-yl]-4-imino-3-(5-methoxypyrimidin-2-yl)but-2-enimidamide?
(E)-N'-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-6-fluoropyrimidin-4-yl]-4-imino-3-(5-methoxypyrimidin-2-yl)but-2-enimidamide has a molecular weight of 414.45 g/mol, XLogP of 1.75, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N'-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-6-fluoropyrimidin-4-yl]-4-imino-3-(5-methoxypyrimidin-2-yl)but-2-enimidamide is sourced from PubChem (CID 169200618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).