2-(4-morpholin-4-ylanilino)-4-[(2,3,5-trifluorophenyl)methylamino]pyrimidine-5-carboxamide

C22H21F3N6O2 — CID 44561162

IUPAC2-(4-morpholin-4-ylanilino)-4-[(2,3,5-trifluorophenyl)methylamino]pyrimidine-5-carboxamide
SMILESNC(=O)c1cnc(Nc2ccc(N3CCOCC3)cc2)nc1NCc1cc(F)cc(F)c1F
InChIInChI=1S/C22H21F3N6O2/c23-14-9-13(19(25)18(24)10-14)11-27-21-17(20(26)32)12-28-22(30-21)29-15-1-3-16(4-2-15)31-5-7-33-8-6-31/h1-4,9-10,12H,5-8,11H2,(H2,26,32)(H2,27,28,29,30)
InChIKeyCZLBFVYBAQAGMN-UHFFFAOYSA-N
MW458.44 g/mol
LogP3.19
Rot. Bonds7

About 2-(4-morpholin-4-ylanilino)-4-[(2,3,5-trifluorophenyl)methylamino]pyrimidine-5-carboxamide

2-(4-morpholin-4-ylanilino)-4-[(2,3,5-trifluorophenyl)methylamino]pyrimidine-5-carboxamide (PubChem CID 44561162) has the molecular formula C22H21F3N6O2 and a molecular weight of 458.44 g/mol. Its IUPAC name is 2-(4-morpholin-4-ylanilino)-4-[(2,3,5-trifluorophenyl)methylamino]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-(4-morpholin-4-ylanilino)-4-[(2,3,5-trifluorophenyl)methylamino]pyrimidine-5-carboxamide
PubChem CID44561162
Molecular FormulaC22H21F3N6O2
Molecular Weight458.44 g/mol
Exact Mass458.17
IUPAC Name2-(4-morpholin-4-ylanilino)-4-[(2,3,5-trifluorophenyl)methylamino]pyrimidine-5-carboxamide
SMILESNC(=O)c1cnc(Nc2ccc(N3CCOCC3)cc2)nc1NCc1cc(F)cc(F)c1F
InChIInChI=1S/C22H21F3N6O2/c23-14-9-13(19(25)18(24)10-14)11-27-21-17(20(26)32)12-28-22(30-21)29-15-1-3-16(4-2-15)31-5-7-33-8-6-31/h1-4,9-10,12H,5-8,11H2,(H2,26,32)(H2,27,28,29,30)
InChIKeyCZLBFVYBAQAGMN-UHFFFAOYSA-N
XLogP3.19
TPSA105.40 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.44
LogP ≤ 53.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-morpholin-4-ylanilino)-4-[(2,3,5-trifluorophenyl)methylamino]pyrimidine-5-carboxamide?
The IUPAC name of 2-(4-morpholin-4-ylanilino)-4-[(2,3,5-trifluorophenyl)methylamino]pyrimidine-5-carboxamide (CID 44561162) is 2-(4-morpholin-4-ylanilino)-4-[(2,3,5-trifluorophenyl)methylamino]pyrimidine-5-carboxamide.
What is the SMILES notation for 2-(4-morpholin-4-ylanilino)-4-[(2,3,5-trifluorophenyl)methylamino]pyrimidine-5-carboxamide?
The canonical SMILES for 2-(4-morpholin-4-ylanilino)-4-[(2,3,5-trifluorophenyl)methylamino]pyrimidine-5-carboxamide is NC(=O)c1cnc(Nc2ccc(N3CCOCC3)cc2)nc1NCc1cc(F)cc(F)c1F.
What is the InChIKey of 2-(4-morpholin-4-ylanilino)-4-[(2,3,5-trifluorophenyl)methylamino]pyrimidine-5-carboxamide?
The InChIKey is CZLBFVYBAQAGMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N6O2/c23-14-9-13(19(25)18(24)10-14)11-27-21-17(20(26)32)12-28-22(30-21)29-15-1-3-16(4-2-15)31-5-7-33-8-6-31/h1-4,9-10,12H,5-8,11H2,(H2,26,32)(H2,27,28,29,30).
What are the key properties of 2-(4-morpholin-4-ylanilino)-4-[(2,3,5-trifluorophenyl)methylamino]pyrimidine-5-carboxamide?
2-(4-morpholin-4-ylanilino)-4-[(2,3,5-trifluorophenyl)methylamino]pyrimidine-5-carboxamide has a molecular weight of 458.44 g/mol, XLogP of 3.19, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-morpholin-4-ylanilino)-4-[(2,3,5-trifluorophenyl)methylamino]pyrimidine-5-carboxamide is sourced from PubChem (CID 44561162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).