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

C22H22F2N6O2 — CID 44561161

IUPAC4-[(3,5-difluorophenyl)methylamino]-2-(4-morpholin-4-ylanilino)pyrimidine-5-carboxamide
SMILESNC(=O)c1cnc(Nc2ccc(N3CCOCC3)cc2)nc1NCc1cc(F)cc(F)c1
InChIInChI=1S/C22H22F2N6O2/c23-15-9-14(10-16(24)11-15)12-26-21-19(20(25)31)13-27-22(29-21)28-17-1-3-18(4-2-17)30-5-7-32-8-6-30/h1-4,9-11,13H,5-8,12H2,(H2,25,31)(H2,26,27,28,29)
InChIKeyDFVFNTKDLMDYTJ-UHFFFAOYSA-N
MW440.45 g/mol
LogP3.05
Rot. Bonds7

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

4-[(3,5-difluorophenyl)methylamino]-2-(4-morpholin-4-ylanilino)pyrimidine-5-carboxamide (PubChem CID 44561161) has the molecular formula C22H22F2N6O2 and a molecular weight of 440.45 g/mol. Its IUPAC name is 4-[(3,5-difluorophenyl)methylamino]-2-(4-morpholin-4-ylanilino)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-[(3,5-difluorophenyl)methylamino]-2-(4-morpholin-4-ylanilino)pyrimidine-5-carboxamide
PubChem CID44561161
Molecular FormulaC22H22F2N6O2
Molecular Weight440.45 g/mol
Exact Mass440.18
IUPAC Name4-[(3,5-difluorophenyl)methylamino]-2-(4-morpholin-4-ylanilino)pyrimidine-5-carboxamide
SMILESNC(=O)c1cnc(Nc2ccc(N3CCOCC3)cc2)nc1NCc1cc(F)cc(F)c1
InChIInChI=1S/C22H22F2N6O2/c23-15-9-14(10-16(24)11-15)12-26-21-19(20(25)31)13-27-22(29-21)28-17-1-3-18(4-2-17)30-5-7-32-8-6-30/h1-4,9-11,13H,5-8,12H2,(H2,25,31)(H2,26,27,28,29)
InChIKeyDFVFNTKDLMDYTJ-UHFFFAOYSA-N
XLogP3.05
TPSA105.40 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.45
LogP ≤ 53.05
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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Frequently Asked Questions

What is the IUPAC name of 4-[(3,5-difluorophenyl)methylamino]-2-(4-morpholin-4-ylanilino)pyrimidine-5-carboxamide?
The IUPAC name of 4-[(3,5-difluorophenyl)methylamino]-2-(4-morpholin-4-ylanilino)pyrimidine-5-carboxamide (CID 44561161) is 4-[(3,5-difluorophenyl)methylamino]-2-(4-morpholin-4-ylanilino)pyrimidine-5-carboxamide.
What is the SMILES notation for 4-[(3,5-difluorophenyl)methylamino]-2-(4-morpholin-4-ylanilino)pyrimidine-5-carboxamide?
The canonical SMILES for 4-[(3,5-difluorophenyl)methylamino]-2-(4-morpholin-4-ylanilino)pyrimidine-5-carboxamide is NC(=O)c1cnc(Nc2ccc(N3CCOCC3)cc2)nc1NCc1cc(F)cc(F)c1.
What is the InChIKey of 4-[(3,5-difluorophenyl)methylamino]-2-(4-morpholin-4-ylanilino)pyrimidine-5-carboxamide?
The InChIKey is DFVFNTKDLMDYTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F2N6O2/c23-15-9-14(10-16(24)11-15)12-26-21-19(20(25)31)13-27-22(29-21)28-17-1-3-18(4-2-17)30-5-7-32-8-6-30/h1-4,9-11,13H,5-8,12H2,(H2,25,31)(H2,26,27,28,29).
What are the key properties of 4-[(3,5-difluorophenyl)methylamino]-2-(4-morpholin-4-ylanilino)pyrimidine-5-carboxamide?
4-[(3,5-difluorophenyl)methylamino]-2-(4-morpholin-4-ylanilino)pyrimidine-5-carboxamide has a molecular weight of 440.45 g/mol, XLogP of 3.05, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,5-difluorophenyl)methylamino]-2-(4-morpholin-4-ylanilino)pyrimidine-5-carboxamide is sourced from PubChem (CID 44561161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).