2-(4-morpholin-4-ylanilino)-4-[(2,4,6-trifluorophenyl)methylamino]pyrimidine-5-carboxamide;hydrochloride

C22H22ClF3N6O2 — CID 44561164

IUPAC2-(4-morpholin-4-ylanilino)-4-[(2,4,6-trifluorophenyl)methylamino]pyrimidine-5-carboxamide;hydrochloride
SMILESCl.NC(=O)c1cnc(Nc2ccc(N3CCOCC3)cc2)nc1NCc1c(F)cc(F)cc1F
InChIInChI=1S/C22H21F3N6O2.ClH/c23-13-9-18(24)16(19(25)10-13)11-27-21-17(20(26)32)12-28-22(30-21)29-14-1-3-15(4-2-14)31-5-7-33-8-6-31;/h1-4,9-10,12H,5-8,11H2,(H2,26,32)(H2,27,28,29,30);1H
InChIKeyGXJUDTONURAXKL-UHFFFAOYSA-N
MW494.91 g/mol
LogP3.61
Rot. Bonds7

About 2-(4-morpholin-4-ylanilino)-4-[(2,4,6-trifluorophenyl)methylamino]pyrimidine-5-carboxamide;hydrochloride

2-(4-morpholin-4-ylanilino)-4-[(2,4,6-trifluorophenyl)methylamino]pyrimidine-5-carboxamide;hydrochloride (PubChem CID 44561164) has the molecular formula C22H22ClF3N6O2 and a molecular weight of 494.91 g/mol. Its IUPAC name is 2-(4-morpholin-4-ylanilino)-4-[(2,4,6-trifluorophenyl)methylamino]pyrimidine-5-carboxamide;hydrochloride.

Molecular Properties

Compound Name2-(4-morpholin-4-ylanilino)-4-[(2,4,6-trifluorophenyl)methylamino]pyrimidine-5-carboxamide;hydrochloride
PubChem CID44561164
Molecular FormulaC22H22ClF3N6O2
Molecular Weight494.91 g/mol
Exact Mass494.14
IUPAC Name2-(4-morpholin-4-ylanilino)-4-[(2,4,6-trifluorophenyl)methylamino]pyrimidine-5-carboxamide;hydrochloride
SMILESCl.NC(=O)c1cnc(Nc2ccc(N3CCOCC3)cc2)nc1NCc1c(F)cc(F)cc1F
InChIInChI=1S/C22H21F3N6O2.ClH/c23-13-9-18(24)16(19(25)10-13)11-27-21-17(20(26)32)12-28-22(30-21)29-14-1-3-15(4-2-14)31-5-7-33-8-6-31;/h1-4,9-10,12H,5-8,11H2,(H2,26,32)(H2,27,28,29,30);1H
InChIKeyGXJUDTONURAXKL-UHFFFAOYSA-N
XLogP3.61
TPSA105.40 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.91
LogP ≤ 53.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[(2-chlorophenyl)methylamino]-2-(4-morpholin-4-ylanilino)pyrimidine-5-carboxamide
CID 44561554
2-(4-morpholin-4-ylanilino)-4-[(2-nitrophenyl)methylamino]pyrimidine-5-carboxamide
CID 44561582
4-[(2,6-difluorophenyl)methylamino]-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidine-5-carboxamide
CID 154628210
2-[4-(4-acetylpiperazin-1-yl)anilino]-4-(2-cyanoethylamino)pyrimidine-5-carboxamide
CID 66783466
4-[4-(4-methylpiperazin-1-yl)anilino]-2-[4-(morpholine-4-carbonyl)anilino]pyrimidine-5-carboxamide
CID 177309965
4-[(4-fluorophenyl)methylamino]-6-(4-morpholin-4-ylanilino)pyridine-3-carboxamide
CID 58450651
2-[4-(4-acetylpiperazin-1-yl)anilino]-4-(4-oxobutylamino)pyrimidine-5-carboxamide
CID 143902035
2-[[5-methoxy-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]benzamide
CID 117077407
4-[[(3,5-difluorophenyl)methylamino]methoxy]-6-(4-morpholin-4-ylanilino)pyridine-3-carboxamide
CID 67423489
methyl 2-[[5-(aminomethyl)-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]propanoate
CID 118626972
2-[[5-chloro-2-(3-fluoro-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]benzamide
CID 90667141
5-fluoro-4-(3-fluoro-5-morpholin-4-ylphenyl)-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine
CID 117077966

Frequently Asked Questions

What is the IUPAC name of 2-(4-morpholin-4-ylanilino)-4-[(2,4,6-trifluorophenyl)methylamino]pyrimidine-5-carboxamide;hydrochloride?
The IUPAC name of 2-(4-morpholin-4-ylanilino)-4-[(2,4,6-trifluorophenyl)methylamino]pyrimidine-5-carboxamide;hydrochloride (CID 44561164) is 2-(4-morpholin-4-ylanilino)-4-[(2,4,6-trifluorophenyl)methylamino]pyrimidine-5-carboxamide;hydrochloride.
What is the SMILES notation for 2-(4-morpholin-4-ylanilino)-4-[(2,4,6-trifluorophenyl)methylamino]pyrimidine-5-carboxamide;hydrochloride?
The canonical SMILES for 2-(4-morpholin-4-ylanilino)-4-[(2,4,6-trifluorophenyl)methylamino]pyrimidine-5-carboxamide;hydrochloride is Cl.NC(=O)c1cnc(Nc2ccc(N3CCOCC3)cc2)nc1NCc1c(F)cc(F)cc1F.
What is the InChIKey of 2-(4-morpholin-4-ylanilino)-4-[(2,4,6-trifluorophenyl)methylamino]pyrimidine-5-carboxamide;hydrochloride?
The InChIKey is GXJUDTONURAXKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N6O2.ClH/c23-13-9-18(24)16(19(25)10-13)11-27-21-17(20(26)32)12-28-22(30-21)29-14-1-3-15(4-2-14)31-5-7-33-8-6-31;/h1-4,9-10,12H,5-8,11H2,(H2,26,32)(H2,27,28,29,30);1H.
What are the key properties of 2-(4-morpholin-4-ylanilino)-4-[(2,4,6-trifluorophenyl)methylamino]pyrimidine-5-carboxamide;hydrochloride?
2-(4-morpholin-4-ylanilino)-4-[(2,4,6-trifluorophenyl)methylamino]pyrimidine-5-carboxamide;hydrochloride has a molecular weight of 494.91 g/mol, XLogP of 3.61, 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-[(2,4,6-trifluorophenyl)methylamino]pyrimidine-5-carboxamide;hydrochloride is sourced from PubChem (CID 44561164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).