N-[(E)-furan-2-ylmethylideneamino]-4-[3-(trifluoromethyl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide

C20H17F3N6O2 — CID 162658290

IUPACN-[(E)-furan-2-ylmethylideneamino]-4-[3-(trifluoromethyl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide
SMILESO=C(N/N=C/c1ccco1)N1CCc2ncnc(Nc3cccc(C(F)(F)F)c3)c2C1
InChIInChI=1S/C20H17F3N6O2/c21-20(22,23)13-3-1-4-14(9-13)27-18-16-11-29(7-6-17(16)24-12-25-18)19(30)28-26-10-15-5-2-8-31-15/h1-5,8-10,12H,6-7,11H2,(H,28,30)(H,24,25,27)/b26-10+
InChIKeyMLJZZTSYIMBHLI-NSKAYECMSA-N
MW430.39 g/mol
LogP3.93
Rot. Bonds4

About N-[(E)-furan-2-ylmethylideneamino]-4-[3-(trifluoromethyl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide

N-[(E)-furan-2-ylmethylideneamino]-4-[3-(trifluoromethyl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide (PubChem CID 162658290) has the molecular formula C20H17F3N6O2 and a molecular weight of 430.39 g/mol. Its IUPAC name is N-[(E)-furan-2-ylmethylideneamino]-4-[3-(trifluoromethyl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound NameN-[(E)-furan-2-ylmethylideneamino]-4-[3-(trifluoromethyl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide
PubChem CID162658290
Molecular FormulaC20H17F3N6O2
Molecular Weight430.39 g/mol
Exact Mass430.14
IUPAC NameN-[(E)-furan-2-ylmethylideneamino]-4-[3-(trifluoromethyl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide
SMILESO=C(N/N=C/c1ccco1)N1CCc2ncnc(Nc3cccc(C(F)(F)F)c3)c2C1
InChIInChI=1S/C20H17F3N6O2/c21-20(22,23)13-3-1-4-14(9-13)27-18-16-11-29(7-6-17(16)24-12-25-18)19(30)28-26-10-15-5-2-8-31-15/h1-5,8-10,12H,6-7,11H2,(H,28,30)(H,24,25,27)/b26-10+
InChIKeyMLJZZTSYIMBHLI-NSKAYECMSA-N
XLogP3.93
TPSA95.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.39
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[(E)-furan-2-ylmethylideneamino]-4-[3-(trifluoromethyl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide?
The IUPAC name of N-[(E)-furan-2-ylmethylideneamino]-4-[3-(trifluoromethyl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide (CID 162658290) is N-[(E)-furan-2-ylmethylideneamino]-4-[3-(trifluoromethyl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for N-[(E)-furan-2-ylmethylideneamino]-4-[3-(trifluoromethyl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for N-[(E)-furan-2-ylmethylideneamino]-4-[3-(trifluoromethyl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide is O=C(N/N=C/c1ccco1)N1CCc2ncnc(Nc3cccc(C(F)(F)F)c3)c2C1.
What is the InChIKey of N-[(E)-furan-2-ylmethylideneamino]-4-[3-(trifluoromethyl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide?
The InChIKey is MLJZZTSYIMBHLI-NSKAYECMSA-N. The full InChI is InChI=1S/C20H17F3N6O2/c21-20(22,23)13-3-1-4-14(9-13)27-18-16-11-29(7-6-17(16)24-12-25-18)19(30)28-26-10-15-5-2-8-31-15/h1-5,8-10,12H,6-7,11H2,(H,28,30)(H,24,25,27)/b26-10+.
What are the key properties of N-[(E)-furan-2-ylmethylideneamino]-4-[3-(trifluoromethyl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide?
N-[(E)-furan-2-ylmethylideneamino]-4-[3-(trifluoromethyl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide has a molecular weight of 430.39 g/mol, XLogP of 3.93, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-furan-2-ylmethylideneamino]-4-[3-(trifluoromethyl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 162658290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).