(Z)-N'-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]pyrimidin-4-yl]-3-(2-fluoro-4-methoxyphenyl)-4-iminobut-2-enimidamide;molecular hydrogen

C21H27FN6O2 — CID 169200791

IUPAC(Z)-N'-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]pyrimidin-4-yl]-3-(2-fluoro-4-methoxyphenyl)-4-iminobut-2-enimidamide;molecular hydrogen
SMILES[H]/N=C/C(=C\C(N)=N\c1ccnc(N2C[C@@H](C)O[C@@H](C)C2)n1)c1ccc(OC)cc1F.[H][H]
InChIInChI=1S/C21H25FN6O2.H2/c1-13-11-28(12-14(2)30-13)21-25-7-6-20(27-21)26-19(24)8-15(10-23)17-5-4-16(29-3)9-18(17)22;/h4-10,13-14,23H,11-12H2,1-3H3,(H2,24,25,26,27);1H/b15-8+,23-10+;/t13-,14+;
InChIKeyHZCLJIOFPIVHJL-HXRAMHKCSA-N
MW414.49 g/mol
LogP3.21
Rot. Bonds6

About (Z)-N'-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]pyrimidin-4-yl]-3-(2-fluoro-4-methoxyphenyl)-4-iminobut-2-enimidamide;molecular hydrogen

(Z)-N'-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]pyrimidin-4-yl]-3-(2-fluoro-4-methoxyphenyl)-4-iminobut-2-enimidamide;molecular hydrogen (PubChem CID 169200791) has the molecular formula C21H27FN6O2 and a molecular weight of 414.49 g/mol. Its IUPAC name is (Z)-N'-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]pyrimidin-4-yl]-3-(2-fluoro-4-methoxyphenyl)-4-iminobut-2-enimidamide;molecular hydrogen.

Molecular Properties

Compound Name(Z)-N'-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]pyrimidin-4-yl]-3-(2-fluoro-4-methoxyphenyl)-4-iminobut-2-enimidamide;molecular hydrogen
PubChem CID169200791
Molecular FormulaC21H27FN6O2
Molecular Weight414.49 g/mol
Exact Mass414.22
IUPAC Name(Z)-N'-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]pyrimidin-4-yl]-3-(2-fluoro-4-methoxyphenyl)-4-iminobut-2-enimidamide;molecular hydrogen
SMILES[H]/N=C/C(=C\C(N)=N\c1ccnc(N2C[C@@H](C)O[C@@H](C)C2)n1)c1ccc(OC)cc1F.[H][H]
InChIInChI=1S/C21H25FN6O2.H2/c1-13-11-28(12-14(2)30-13)21-25-7-6-20(27-21)26-19(24)8-15(10-23)17-5-4-16(29-3)9-18(17)22;/h4-10,13-14,23H,11-12H2,1-3H3,(H2,24,25,26,27);1H/b15-8+,23-10+;/t13-,14+;
InChIKeyHZCLJIOFPIVHJL-HXRAMHKCSA-N
XLogP3.21
TPSA109.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.49
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-N'-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]pyrimidin-4-yl]-3-(2-fluoro-4-methoxyphenyl)-4-iminobut-2-enimidamide;molecular hydrogen?
The IUPAC name of (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) is (Z)-N'-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]pyrimidin-4-yl]-3-(2-fluoro-4-methoxyphenyl)-4-iminobut-2-enimidamide;molecular hydrogen.
What is the SMILES notation for (Z)-N'-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]pyrimidin-4-yl]-3-(2-fluoro-4-methoxyphenyl)-4-iminobut-2-enimidamide;molecular hydrogen?
The canonical SMILES for (Z)-N'-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]pyrimidin-4-yl]-3-(2-fluoro-4-methoxyphenyl)-4-iminobut-2-enimidamide;molecular hydrogen is [H]/N=C/C(=C\C(N)=N\c1ccnc(N2C[C@@H](C)O[C@@H](C)C2)n1)c1ccc(OC)cc1F.[H][H].
What is the InChIKey of (Z)-N'-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]pyrimidin-4-yl]-3-(2-fluoro-4-methoxyphenyl)-4-iminobut-2-enimidamide;molecular hydrogen?
The InChIKey is HZCLJIOFPIVHJL-HXRAMHKCSA-N. The full InChI is InChI=1S/C21H25FN6O2.H2/c1-13-11-28(12-14(2)30-13)21-25-7-6-20(27-21)26-19(24)8-15(10-23)17-5-4-16(29-3)9-18(17)22;/h4-10,13-14,23H,11-12H2,1-3H3,(H2,24,25,26,27);1H/b15-8+,23-10+;/t13-,14+;.
What are the key properties of (Z)-N'-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]pyrimidin-4-yl]-3-(2-fluoro-4-methoxyphenyl)-4-iminobut-2-enimidamide;molecular hydrogen?
(Z)-N'-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]pyrimidin-4-yl]-3-(2-fluoro-4-methoxyphenyl)-4-iminobut-2-enimidamide;molecular hydrogen has a molecular weight of 414.49 g/mol, XLogP of 3.21, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N'-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]pyrimidin-4-yl]-3-(2-fluoro-4-methoxyphenyl)-4-iminobut-2-enimidamide;molecular hydrogen is sourced from PubChem (CID 169200791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).