6-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-8-(4-methoxyphenyl)-2-(2,2,2-trifluoroethylamino)-1,2-dihydropyrido[2,3-d]pyrimidin-7-one;ethane;molecular hydrogen

C21H27F3N6O2 — CID 155732322

About 6-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-8-(4-methoxyphenyl)-2-(2,2,2-trifluoroethylamino)-1,2-dihydropyrido[2,3-d]pyrimidin-7-one;ethane;molecular hydrogen

6-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-8-(4-methoxyphenyl)-2-(2,2,2-trifluoroethylamino)-1,2-dihydropyrido[2,3-d]pyrimidin-7-one;ethane;molecular hydrogen (PubChem CID 155732322) has the molecular formula C21H27F3N6O2 and a molecular weight of 452.48 g/mol. Its IUPAC name is 6-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-8-(4-methoxyphenyl)-2-(2,2,2-trifluoroethylamino)-1,2-dihydropyrido[2,3-d]pyrimidin-7-one;ethane;molecular hydrogen.

Molecular Properties

• Compound Name: 6-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-8-(4-methoxyphenyl)-2-(2,2,2-trifluoroethylamino)-1,2-dihydropyrido[2,3-d]pyrimidin-7-one;ethane;molecular hydrogen
• PubChem CID: 155732322
• Molecular Formula: C21H27F3N6O2
• Molecular Weight: 452.48 g/mol
• Exact Mass: 452.21
• IUPAC Name: 6-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-8-(4-methoxyphenyl)-2-(2,2,2-trifluoroethylamino)-1,2-dihydropyrido[2,3-d]pyrimidin-7-one;ethane;molecular hydrogen
• SMILES: CC.[H]/N=C/C(=C\N)c1cc2c(n(-c3ccc(OC)cc3)c1=O)NC(NCC(F)(F)F)N=C2.[H][H]
• InChI: InChI=1S/C19H19F3N6O2.C2H6.H2/c1-30-14-4-2-13(3-5-14)28-16-11(6-15(17(28)29)12(7-23)8-24)9-25-18(27-16)26-10-19(20,21)22;1-2;/h2-9,18,23,26-27H,10,24H2,1H3;1-2H3;1H/b12-8+,23-7+
• InChIKey: LTAOFPJQIOWPLM-XCDFGWGASA-N
• XLogP: 3.35
• TPSA: 117.52 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	452.48
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-8-(4-methoxyphenyl)-2-(2,2,2-trifluoroethylamino)-1,2-dihydropyrido[2,3-d]pyrimidin-7-one;ethane;molecular hydrogen?

The IUPAC name of 6-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-8-(4-methoxyphenyl)-2-(2,2,2-trifluoroethylamino)-1,2-dihydropyrido[2,3-d]pyrimidin-7-one;ethane;molecular hydrogen (CID 155732322) is 6-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-8-(4-methoxyphenyl)-2-(2,2,2-trifluoroethylamino)-1,2-dihydropyrido[2,3-d]pyrimidin-7-one;ethane;molecular hydrogen.

What is the SMILES notation for 6-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-8-(4-methoxyphenyl)-2-(2,2,2-trifluoroethylamino)-1,2-dihydropyrido[2,3-d]pyrimidin-7-one;ethane;molecular hydrogen?

The canonical SMILES for 6-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-8-(4-methoxyphenyl)-2-(2,2,2-trifluoroethylamino)-1,2-dihydropyrido[2,3-d]pyrimidin-7-one;ethane;molecular hydrogen is CC.[H]/N=C/C(=C\N)c1cc2c(n(-c3ccc(OC)cc3)c1=O)NC(NCC(F)(F)F)N=C2.[H][H].

What is the InChIKey of 6-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-8-(4-methoxyphenyl)-2-(2,2,2-trifluoroethylamino)-1,2-dihydropyrido[2,3-d]pyrimidin-7-one;ethane;molecular hydrogen?

The InChIKey is LTAOFPJQIOWPLM-XCDFGWGASA-N. The full InChI is InChI=1S/C19H19F3N6O2.C2H6.H2/c1-30-14-4-2-13(3-5-14)28-16-11(6-15(17(28)29)12(7-23)8-24)9-25-18(27-16)26-10-19(20,21)22;1-2;/h2-9,18,23,26-27H,10,24H2,1H3;1-2H3;1H/b12-8+,23-7+;;.

What are the key properties of 6-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-8-(4-methoxyphenyl)-2-(2,2,2-trifluoroethylamino)-1,2-dihydropyrido[2,3-d]pyrimidin-7-one;ethane;molecular hydrogen?

6-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-8-(4-methoxyphenyl)-2-(2,2,2-trifluoroethylamino)-1,2-dihydropyrido[2,3-d]pyrimidin-7-one;ethane;molecular hydrogen has a molecular weight of 452.48 g/mol, XLogP of 3.35, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-8-(4-methoxyphenyl)-2-(2,2,2-trifluoroethylamino)-1,2-dihydropyrido[2,3-d]pyrimidin-7-one;ethane;molecular hydrogen is sourced from PubChem (CID 155732322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).