2-[(Z)-1-amino-3-methyliminobut-1-en-2-yl]-N-(1-methylpiperidin-3-yl)-4-[4-(2,2,2-trifluoroethoxy)phenyl]-1,2-dihydropyrimidine-6-carboxamide;ethane

C26H37F3N6O2 — CID 178093475

About 2-[(Z)-1-amino-3-methyliminobut-1-en-2-yl]-N-(1-methylpiperidin-3-yl)-4-[4-(2,2,2-trifluoroethoxy)phenyl]-1,2-dihydropyrimidine-6-carboxamide;ethane

2-[(Z)-1-amino-3-methyliminobut-1-en-2-yl]-N-(1-methylpiperidin-3-yl)-4-[4-(2,2,2-trifluoroethoxy)phenyl]-1,2-dihydropyrimidine-6-carboxamide;ethane (PubChem CID 178093475) has the molecular formula C26H37F3N6O2 and a molecular weight of 522.62 g/mol. Its IUPAC name is 2-[(Z)-1-amino-3-methyliminobut-1-en-2-yl]-N-(1-methylpiperidin-3-yl)-4-[4-(2,2,2-trifluoroethoxy)phenyl]-1,2-dihydropyrimidine-6-carboxamide;ethane.

Molecular Properties

• Compound Name: 2-[(Z)-1-amino-3-methyliminobut-1-en-2-yl]-N-(1-methylpiperidin-3-yl)-4-[4-(2,2,2-trifluoroethoxy)phenyl]-1,2-dihydropyrimidine-6-carboxamide;ethane
• PubChem CID: 178093475
• Molecular Formula: C26H37F3N6O2
• Molecular Weight: 522.62 g/mol
• Exact Mass: 522.29
• IUPAC Name: 2-[(Z)-1-amino-3-methyliminobut-1-en-2-yl]-N-(1-methylpiperidin-3-yl)-4-[4-(2,2,2-trifluoroethoxy)phenyl]-1,2-dihydropyrimidine-6-carboxamide;ethane
• SMILES: C/N=C(C)/C(=C\N)C1N=C(c2ccc(OCC(F)(F)F)cc2)C=C(C(=O)NC2CCCN(C)C2)N1.CC
• InChI: InChI=1S/C24H31F3N6O2.C2H6/c1-15(29-2)19(12-28)22-31-20(16-6-8-18(9-7-16)35-14-24(25,26)27)11-21(32-22)23(34)30-17-5-4-10-33(3)13-17;1-2/h6-9,11-12,17,22,32H,4-5,10,13-14,28H2,1-3H3,(H,30,34);1-2H3/b19-12+,29-15+
• InChIKey: HOFREYSRUNWWFY-PNVHPIFZSA-N
• XLogP: 3.40
• TPSA: 104.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.62
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-1-amino-3-methyliminobut-1-en-2-yl]-N-(1-methylpiperidin-3-yl)-4-[4-(2,2,2-trifluoroethoxy)phenyl]-1,2-dihydropyrimidine-6-carboxamide;ethane?

The IUPAC name of 2-[(Z)-1-amino-3-methyliminobut-1-en-2-yl]-N-(1-methylpiperidin-3-yl)-4-[4-(2,2,2-trifluoroethoxy)phenyl]-1,2-dihydropyrimidine-6-carboxamide;ethane (CID 178093475) is 2-[(Z)-1-amino-3-methyliminobut-1-en-2-yl]-N-(1-methylpiperidin-3-yl)-4-[4-(2,2,2-trifluoroethoxy)phenyl]-1,2-dihydropyrimidine-6-carboxamide;ethane.

What is the SMILES notation for 2-[(Z)-1-amino-3-methyliminobut-1-en-2-yl]-N-(1-methylpiperidin-3-yl)-4-[4-(2,2,2-trifluoroethoxy)phenyl]-1,2-dihydropyrimidine-6-carboxamide;ethane?

The canonical SMILES for 2-[(Z)-1-amino-3-methyliminobut-1-en-2-yl]-N-(1-methylpiperidin-3-yl)-4-[4-(2,2,2-trifluoroethoxy)phenyl]-1,2-dihydropyrimidine-6-carboxamide;ethane is C/N=C(C)/C(=C\N)C1N=C(c2ccc(OCC(F)(F)F)cc2)C=C(C(=O)NC2CCCN(C)C2)N1.CC.

What is the InChIKey of 2-[(Z)-1-amino-3-methyliminobut-1-en-2-yl]-N-(1-methylpiperidin-3-yl)-4-[4-(2,2,2-trifluoroethoxy)phenyl]-1,2-dihydropyrimidine-6-carboxamide;ethane?

The InChIKey is HOFREYSRUNWWFY-PNVHPIFZSA-N. The full InChI is InChI=1S/C24H31F3N6O2.C2H6/c1-15(29-2)19(12-28)22-31-20(16-6-8-18(9-7-16)35-14-24(25,26)27)11-21(32-22)23(34)30-17-5-4-10-33(3)13-17;1-2/h6-9,11-12,17,22,32H,4-5,10,13-14,28H2,1-3H3,(H,30,34);1-2H3/b19-12+,29-15+;.

What are the key properties of 2-[(Z)-1-amino-3-methyliminobut-1-en-2-yl]-N-(1-methylpiperidin-3-yl)-4-[4-(2,2,2-trifluoroethoxy)phenyl]-1,2-dihydropyrimidine-6-carboxamide;ethane?

2-[(Z)-1-amino-3-methyliminobut-1-en-2-yl]-N-(1-methylpiperidin-3-yl)-4-[4-(2,2,2-trifluoroethoxy)phenyl]-1,2-dihydropyrimidine-6-carboxamide;ethane has a molecular weight of 522.62 g/mol, XLogP of 3.40, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(Z)-1-amino-3-methyliminobut-1-en-2-yl]-N-(1-methylpiperidin-3-yl)-4-[4-(2,2,2-trifluoroethoxy)phenyl]-1,2-dihydropyrimidine-6-carboxamide;ethane is sourced from PubChem (CID 178093475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).