N-[(Z)-[4-(2-chloro-5-fluoropyrimidin-4-yl)oxy-3-ethoxyphenyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine

C21H20ClF2N7O3 — CID 6067242

IUPACN-[(Z)-[4-(2-chloro-5-fluoropyrimidin-4-yl)oxy-3-ethoxyphenyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine
SMILESCCOc1cc(/C=N\Nc2ncc(F)c(N3CCOCC3)n2)ccc1Oc1nc(Cl)ncc1F
InChIInChI=1S/C21H20ClF2N7O3/c1-2-33-17-9-13(3-4-16(17)34-19-15(24)12-25-20(22)29-19)10-27-30-21-26-11-14(23)18(28-21)31-5-7-32-8-6-31/h3-4,9-12H,2,5-8H2,1H3,(H,26,28,30)/b27-10-
InChIKeyFSMVIBBHLWPBMC-NCAUGAEKSA-N
MW491.89 g/mol
LogP3.67
Rot. Bonds8

About N-[(Z)-[4-(2-chloro-5-fluoropyrimidin-4-yl)oxy-3-ethoxyphenyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine

N-[(Z)-[4-(2-chloro-5-fluoropyrimidin-4-yl)oxy-3-ethoxyphenyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine (PubChem CID 6067242) has the molecular formula C21H20ClF2N7O3 and a molecular weight of 491.89 g/mol. Its IUPAC name is N-[(Z)-[4-(2-chloro-5-fluoropyrimidin-4-yl)oxy-3-ethoxyphenyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine.

Molecular Properties

Compound NameN-[(Z)-[4-(2-chloro-5-fluoropyrimidin-4-yl)oxy-3-ethoxyphenyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine
PubChem CID6067242
Molecular FormulaC21H20ClF2N7O3
Molecular Weight491.89 g/mol
Exact Mass491.13
IUPAC NameN-[(Z)-[4-(2-chloro-5-fluoropyrimidin-4-yl)oxy-3-ethoxyphenyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine
SMILESCCOc1cc(/C=N\Nc2ncc(F)c(N3CCOCC3)n2)ccc1Oc1nc(Cl)ncc1F
InChIInChI=1S/C21H20ClF2N7O3/c1-2-33-17-9-13(3-4-16(17)34-19-15(24)12-25-20(22)29-19)10-27-30-21-26-11-14(23)18(28-21)31-5-7-32-8-6-31/h3-4,9-12H,2,5-8H2,1H3,(H,26,28,30)/b27-10-
InChIKeyFSMVIBBHLWPBMC-NCAUGAEKSA-N
XLogP3.67
TPSA106.88 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.89
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[4-(2-chloro-5-fluoropyrimidin-4-yl)oxy-3-ethoxyphenyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine?
The IUPAC name of N-[(Z)-[4-(2-chloro-5-fluoropyrimidin-4-yl)oxy-3-ethoxyphenyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine (CID 6067242) is N-[(Z)-[4-(2-chloro-5-fluoropyrimidin-4-yl)oxy-3-ethoxyphenyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine.
What is the SMILES notation for N-[(Z)-[4-(2-chloro-5-fluoropyrimidin-4-yl)oxy-3-ethoxyphenyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine?
The canonical SMILES for N-[(Z)-[4-(2-chloro-5-fluoropyrimidin-4-yl)oxy-3-ethoxyphenyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine is CCOc1cc(/C=N\Nc2ncc(F)c(N3CCOCC3)n2)ccc1Oc1nc(Cl)ncc1F.
What is the InChIKey of N-[(Z)-[4-(2-chloro-5-fluoropyrimidin-4-yl)oxy-3-ethoxyphenyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine?
The InChIKey is FSMVIBBHLWPBMC-NCAUGAEKSA-N. The full InChI is InChI=1S/C21H20ClF2N7O3/c1-2-33-17-9-13(3-4-16(17)34-19-15(24)12-25-20(22)29-19)10-27-30-21-26-11-14(23)18(28-21)31-5-7-32-8-6-31/h3-4,9-12H,2,5-8H2,1H3,(H,26,28,30)/b27-10-.
What are the key properties of N-[(Z)-[4-(2-chloro-5-fluoropyrimidin-4-yl)oxy-3-ethoxyphenyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine?
N-[(Z)-[4-(2-chloro-5-fluoropyrimidin-4-yl)oxy-3-ethoxyphenyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine has a molecular weight of 491.89 g/mol, XLogP of 3.67, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[4-(2-chloro-5-fluoropyrimidin-4-yl)oxy-3-ethoxyphenyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine is sourced from PubChem (CID 6067242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).