ethyl 6-amino-5-cyano-4-[3-[(dimethylamino)methyl]-5-fluorophenyl]-2-methyl-4H-pyran-3-carboxylate

C19H22FN3O3 — CID 169392336

IUPACethyl 6-amino-5-cyano-4-[3-[(dimethylamino)methyl]-5-fluorophenyl]-2-methyl-4H-pyran-3-carboxylate
SMILESCCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1cc(F)cc(CN(C)C)c1
InChIInChI=1S/C19H22FN3O3/c1-5-25-19(24)16-11(2)26-18(22)15(9-21)17(16)13-6-12(10-23(3)4)7-14(20)8-13/h6-8,17H,5,10,22H2,1-4H3
InChIKeyDTMKWYJCQQGFQC-UHFFFAOYSA-N
MW359.40 g/mol
LogP2.53
Rot. Bonds5

About ethyl 6-amino-5-cyano-4-[3-[(dimethylamino)methyl]-5-fluorophenyl]-2-methyl-4H-pyran-3-carboxylate

ethyl 6-amino-5-cyano-4-[3-[(dimethylamino)methyl]-5-fluorophenyl]-2-methyl-4H-pyran-3-carboxylate (PubChem CID 169392336) has the molecular formula C19H22FN3O3 and a molecular weight of 359.40 g/mol. Its IUPAC name is ethyl 6-amino-5-cyano-4-[3-[(dimethylamino)methyl]-5-fluorophenyl]-2-methyl-4H-pyran-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-amino-5-cyano-4-[3-[(dimethylamino)methyl]-5-fluorophenyl]-2-methyl-4H-pyran-3-carboxylate
PubChem CID169392336
Molecular FormulaC19H22FN3O3
Molecular Weight359.40 g/mol
Exact Mass359.16
IUPAC Nameethyl 6-amino-5-cyano-4-[3-[(dimethylamino)methyl]-5-fluorophenyl]-2-methyl-4H-pyran-3-carboxylate
SMILESCCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1cc(F)cc(CN(C)C)c1
InChIInChI=1S/C19H22FN3O3/c1-5-25-19(24)16-11(2)26-18(22)15(9-21)17(16)13-6-12(10-23(3)4)7-14(20)8-13/h6-8,17H,5,10,22H2,1-4H3
InChIKeyDTMKWYJCQQGFQC-UHFFFAOYSA-N
XLogP2.53
TPSA88.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.40
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 6-amino-5-cyano-4-[3-[(dimethylamino)methyl]-5-fluorophenyl]-2-methyl-4H-pyran-3-carboxylate with MolForge

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Related Compounds

ethyl 6-amino-5-cyano-2-methyl-4-(3-methylphenyl)-4H-pyran-3-carboxylate
CID 2839141
ethyl 6-amino-5-cyano-4-(2,5-difluorophenyl)-2-methyl-4H-pyran-3-carboxylate
CID 3470882
ethyl 6-amino-5-cyano-4-(2,4-difluorophenyl)-2-ethyl-4H-pyran-3-carboxylate
CID 2838854
allyl 6-amino-5-cyano-4-(2-fluorophenyl)-2-methyl-4H-pyran-3-carboxylate
CID 3237017
allyl 6-amino-5-cyano-4-(4-fluorophenyl)-2-methyl-4H-pyran-3-carboxylate
CID 3238865
ethyl 6-amino-5-cyano-4-(4-fluorophenyl)-2-methyl-4H-pyran-3-carboxylate
CID 2838884
propan-2-yl 6-amino-5-cyano-4-(2-fluorophenyl)-2-methyl-4H-pyran-3-carboxylate
CID 3156152
Ethyl 6-amino-5-cyano-4-(3-fluorophenyl)-2-propyl-4H-pyran-3-carboxylate
CID 540651
Ethyl 6-amino-5-cyano-4-(2-fluorophenyl)-2-methyl-4H-pyran-3-carboxylate
CID 610020
Ethyl 6-amino-5-cyano-4-(4-fluorophenyl)-2-propyl-4H-pyran-3-carboxylate
CID 616537
ethyl 6-amino-5-cyano-4-(2-fluorophenyl)-2-propyl-4H-pyran-3-carboxylate
CID 2838764
ethyl 6-amino-5-cyano-2-ethyl-4-[3-(trifluoromethyl)phenyl]-4H-pyran-3-carboxylate
CID 2839107

Frequently Asked Questions

What is the IUPAC name of ethyl 6-amino-5-cyano-4-[3-[(dimethylamino)methyl]-5-fluorophenyl]-2-methyl-4H-pyran-3-carboxylate?
The IUPAC name of ethyl 6-amino-5-cyano-4-[3-[(dimethylamino)methyl]-5-fluorophenyl]-2-methyl-4H-pyran-3-carboxylate (CID 169392336) is ethyl 6-amino-5-cyano-4-[3-[(dimethylamino)methyl]-5-fluorophenyl]-2-methyl-4H-pyran-3-carboxylate.
What is the SMILES notation for ethyl 6-amino-5-cyano-4-[3-[(dimethylamino)methyl]-5-fluorophenyl]-2-methyl-4H-pyran-3-carboxylate?
The canonical SMILES for ethyl 6-amino-5-cyano-4-[3-[(dimethylamino)methyl]-5-fluorophenyl]-2-methyl-4H-pyran-3-carboxylate is CCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1cc(F)cc(CN(C)C)c1.
What is the InChIKey of ethyl 6-amino-5-cyano-4-[3-[(dimethylamino)methyl]-5-fluorophenyl]-2-methyl-4H-pyran-3-carboxylate?
The InChIKey is DTMKWYJCQQGFQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FN3O3/c1-5-25-19(24)16-11(2)26-18(22)15(9-21)17(16)13-6-12(10-23(3)4)7-14(20)8-13/h6-8,17H,5,10,22H2,1-4H3.
What are the key properties of ethyl 6-amino-5-cyano-4-[3-[(dimethylamino)methyl]-5-fluorophenyl]-2-methyl-4H-pyran-3-carboxylate?
ethyl 6-amino-5-cyano-4-[3-[(dimethylamino)methyl]-5-fluorophenyl]-2-methyl-4H-pyran-3-carboxylate has a molecular weight of 359.40 g/mol, XLogP of 2.53, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-amino-5-cyano-4-[3-[(dimethylamino)methyl]-5-fluorophenyl]-2-methyl-4H-pyran-3-carboxylate is sourced from PubChem (CID 169392336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).