4-[(2,6-difluorophenyl)methylamino]-2-(4-morpholin-4-ylanilino)pyrimidine-5-carboxamide

C22H22F2N6O2 — CID 10071935

IUPAC4-[(2,6-difluorophenyl)methylamino]-2-(4-morpholin-4-ylanilino)pyrimidine-5-carboxamide
SMILESNC(=O)c1cnc(Nc2ccc(N3CCOCC3)cc2)nc1NCc1c(F)cccc1F
InChIInChI=1S/C22H22F2N6O2/c23-18-2-1-3-19(24)16(18)12-26-21-17(20(25)31)13-27-22(29-21)28-14-4-6-15(7-5-14)30-8-10-32-11-9-30/h1-7,13H,8-12H2,(H2,25,31)(H2,26,27,28,29)
InChIKeyKJXQRRSXUAURNM-UHFFFAOYSA-N
MW440.45 g/mol
LogP3.05
Rot. Bonds7

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

4-[(2,6-difluorophenyl)methylamino]-2-(4-morpholin-4-ylanilino)pyrimidine-5-carboxamide (PubChem CID 10071935) has the molecular formula C22H22F2N6O2 and a molecular weight of 440.45 g/mol. Its IUPAC name is 4-[(2,6-difluorophenyl)methylamino]-2-(4-morpholin-4-ylanilino)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-[(2,6-difluorophenyl)methylamino]-2-(4-morpholin-4-ylanilino)pyrimidine-5-carboxamide
PubChem CID10071935
Molecular FormulaC22H22F2N6O2
Molecular Weight440.45 g/mol
Exact Mass440.18
IUPAC Name4-[(2,6-difluorophenyl)methylamino]-2-(4-morpholin-4-ylanilino)pyrimidine-5-carboxamide
SMILESNC(=O)c1cnc(Nc2ccc(N3CCOCC3)cc2)nc1NCc1c(F)cccc1F
InChIInChI=1S/C22H22F2N6O2/c23-18-2-1-3-19(24)16(18)12-26-21-17(20(25)31)13-27-22(29-21)28-14-4-6-15(7-5-14)30-8-10-32-11-9-30/h1-7,13H,8-12H2,(H2,25,31)(H2,26,27,28,29)
InChIKeyKJXQRRSXUAURNM-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-[(2,6-difluorophenyl)methylamino]-2-(4-morpholin-4-ylanilino)pyrimidine-5-carboxamide?
The IUPAC name of 4-[(2,6-difluorophenyl)methylamino]-2-(4-morpholin-4-ylanilino)pyrimidine-5-carboxamide (CID 10071935) is 4-[(2,6-difluorophenyl)methylamino]-2-(4-morpholin-4-ylanilino)pyrimidine-5-carboxamide.
What is the SMILES notation for 4-[(2,6-difluorophenyl)methylamino]-2-(4-morpholin-4-ylanilino)pyrimidine-5-carboxamide?
The canonical SMILES for 4-[(2,6-difluorophenyl)methylamino]-2-(4-morpholin-4-ylanilino)pyrimidine-5-carboxamide is NC(=O)c1cnc(Nc2ccc(N3CCOCC3)cc2)nc1NCc1c(F)cccc1F.
What is the InChIKey of 4-[(2,6-difluorophenyl)methylamino]-2-(4-morpholin-4-ylanilino)pyrimidine-5-carboxamide?
The InChIKey is KJXQRRSXUAURNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F2N6O2/c23-18-2-1-3-19(24)16(18)12-26-21-17(20(25)31)13-27-22(29-21)28-14-4-6-15(7-5-14)30-8-10-32-11-9-30/h1-7,13H,8-12H2,(H2,25,31)(H2,26,27,28,29).
What are the key properties of 4-[(2,6-difluorophenyl)methylamino]-2-(4-morpholin-4-ylanilino)pyrimidine-5-carboxamide?
4-[(2,6-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-[(2,6-difluorophenyl)methylamino]-2-(4-morpholin-4-ylanilino)pyrimidine-5-carboxamide is sourced from PubChem (CID 10071935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).