N-(2-cyanoprop-2-enyl)-2-(1,1-difluoroethyl)-4-phenoxypyrimidine-5-carboxamide;cyclopropane

C20H20F2N4O2 — CID 170718135

IUPACN-(2-cyanoprop-2-enyl)-2-(1,1-difluoroethyl)-4-phenoxypyrimidine-5-carboxamide;cyclopropane
SMILESC1CC1.C=C(C#N)CNC(=O)c1cnc(C(C)(F)F)nc1Oc1ccccc1
InChIInChI=1S/C17H14F2N4O2.C3H6/c1-11(8-20)9-21-14(24)13-10-22-16(17(2,18)19)23-15(13)25-12-6-4-3-5-7-12;1-2-3-1/h3-7,10H,1,9H2,2H3,(H,21,24);1-3H2
InChIKeyZVDRGYJRQJSACS-UHFFFAOYSA-N
MW386.40 g/mol
LogP4.36
Rot. Bonds6

About N-(2-cyanoprop-2-enyl)-2-(1,1-difluoroethyl)-4-phenoxypyrimidine-5-carboxamide;cyclopropane

N-(2-cyanoprop-2-enyl)-2-(1,1-difluoroethyl)-4-phenoxypyrimidine-5-carboxamide;cyclopropane (PubChem CID 170718135) has the molecular formula C20H20F2N4O2 and a molecular weight of 386.40 g/mol. Its IUPAC name is N-(2-cyanoprop-2-enyl)-2-(1,1-difluoroethyl)-4-phenoxypyrimidine-5-carboxamide;cyclopropane.

Molecular Properties

Compound NameN-(2-cyanoprop-2-enyl)-2-(1,1-difluoroethyl)-4-phenoxypyrimidine-5-carboxamide;cyclopropane
PubChem CID170718135
Molecular FormulaC20H20F2N4O2
Molecular Weight386.40 g/mol
Exact Mass386.16
IUPAC NameN-(2-cyanoprop-2-enyl)-2-(1,1-difluoroethyl)-4-phenoxypyrimidine-5-carboxamide;cyclopropane
SMILESC1CC1.C=C(C#N)CNC(=O)c1cnc(C(C)(F)F)nc1Oc1ccccc1
InChIInChI=1S/C17H14F2N4O2.C3H6/c1-11(8-20)9-21-14(24)13-10-22-16(17(2,18)19)23-15(13)25-12-6-4-3-5-7-12;1-2-3-1/h3-7,10H,1,9H2,2H3,(H,21,24);1-3H2
InChIKeyZVDRGYJRQJSACS-UHFFFAOYSA-N
XLogP4.36
TPSA87.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.40
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoprop-2-enyl)-2-(1,1-difluoroethyl)-4-phenoxypyrimidine-5-carboxamide;cyclopropane?
The IUPAC name of N-(2-cyanoprop-2-enyl)-2-(1,1-difluoroethyl)-4-phenoxypyrimidine-5-carboxamide;cyclopropane (CID 170718135) is N-(2-cyanoprop-2-enyl)-2-(1,1-difluoroethyl)-4-phenoxypyrimidine-5-carboxamide;cyclopropane.
What is the SMILES notation for N-(2-cyanoprop-2-enyl)-2-(1,1-difluoroethyl)-4-phenoxypyrimidine-5-carboxamide;cyclopropane?
The canonical SMILES for N-(2-cyanoprop-2-enyl)-2-(1,1-difluoroethyl)-4-phenoxypyrimidine-5-carboxamide;cyclopropane is C1CC1.C=C(C#N)CNC(=O)c1cnc(C(C)(F)F)nc1Oc1ccccc1.
What is the InChIKey of N-(2-cyanoprop-2-enyl)-2-(1,1-difluoroethyl)-4-phenoxypyrimidine-5-carboxamide;cyclopropane?
The InChIKey is ZVDRGYJRQJSACS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F2N4O2.C3H6/c1-11(8-20)9-21-14(24)13-10-22-16(17(2,18)19)23-15(13)25-12-6-4-3-5-7-12;1-2-3-1/h3-7,10H,1,9H2,2H3,(H,21,24);1-3H2.
What are the key properties of N-(2-cyanoprop-2-enyl)-2-(1,1-difluoroethyl)-4-phenoxypyrimidine-5-carboxamide;cyclopropane?
N-(2-cyanoprop-2-enyl)-2-(1,1-difluoroethyl)-4-phenoxypyrimidine-5-carboxamide;cyclopropane has a molecular weight of 386.40 g/mol, XLogP of 4.36, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoprop-2-enyl)-2-(1,1-difluoroethyl)-4-phenoxypyrimidine-5-carboxamide;cyclopropane is sourced from PubChem (CID 170718135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).