4-[(2-methylphenyl)methylamino]-2-(4-morpholin-4-ylanilino)pyrimidine-5-carboxamide

C23H26N6O2 — CID 44561517

IUPAC4-[(2-methylphenyl)methylamino]-2-(4-morpholin-4-ylanilino)pyrimidine-5-carboxamide
SMILESCc1ccccc1CNc1nc(Nc2ccc(N3CCOCC3)cc2)ncc1C(N)=O
InChIInChI=1S/C23H26N6O2/c1-16-4-2-3-5-17(16)14-25-22-20(21(24)30)15-26-23(28-22)27-18-6-8-19(9-7-18)29-10-12-31-13-11-29/h2-9,15H,10-14H2,1H3,(H2,24,30)(H2,25,26,27,28)
InChIKeyWXEFGRKVUMRWGE-UHFFFAOYSA-N
MW418.50 g/mol
LogP3.08
Rot. Bonds7

About 4-[(2-methylphenyl)methylamino]-2-(4-morpholin-4-ylanilino)pyrimidine-5-carboxamide

4-[(2-methylphenyl)methylamino]-2-(4-morpholin-4-ylanilino)pyrimidine-5-carboxamide (PubChem CID 44561517) has the molecular formula C23H26N6O2 and a molecular weight of 418.50 g/mol. Its IUPAC name is 4-[(2-methylphenyl)methylamino]-2-(4-morpholin-4-ylanilino)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-[(2-methylphenyl)methylamino]-2-(4-morpholin-4-ylanilino)pyrimidine-5-carboxamide
PubChem CID44561517
Molecular FormulaC23H26N6O2
Molecular Weight418.50 g/mol
Exact Mass418.21
IUPAC Name4-[(2-methylphenyl)methylamino]-2-(4-morpholin-4-ylanilino)pyrimidine-5-carboxamide
SMILESCc1ccccc1CNc1nc(Nc2ccc(N3CCOCC3)cc2)ncc1C(N)=O
InChIInChI=1S/C23H26N6O2/c1-16-4-2-3-5-17(16)14-25-22-20(21(24)30)15-26-23(28-22)27-18-6-8-19(9-7-18)29-10-12-31-13-11-29/h2-9,15H,10-14H2,1H3,(H2,24,30)(H2,25,26,27,28)
InChIKeyWXEFGRKVUMRWGE-UHFFFAOYSA-N
XLogP3.08
TPSA105.40 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.50
LogP ≤ 53.08
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-methylphenyl)methylamino]-2-(4-morpholin-4-ylanilino)pyrimidine-5-carboxamide?
The IUPAC name of 4-[(2-methylphenyl)methylamino]-2-(4-morpholin-4-ylanilino)pyrimidine-5-carboxamide (CID 44561517) is 4-[(2-methylphenyl)methylamino]-2-(4-morpholin-4-ylanilino)pyrimidine-5-carboxamide.
What is the SMILES notation for 4-[(2-methylphenyl)methylamino]-2-(4-morpholin-4-ylanilino)pyrimidine-5-carboxamide?
The canonical SMILES for 4-[(2-methylphenyl)methylamino]-2-(4-morpholin-4-ylanilino)pyrimidine-5-carboxamide is Cc1ccccc1CNc1nc(Nc2ccc(N3CCOCC3)cc2)ncc1C(N)=O.
What is the InChIKey of 4-[(2-methylphenyl)methylamino]-2-(4-morpholin-4-ylanilino)pyrimidine-5-carboxamide?
The InChIKey is WXEFGRKVUMRWGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N6O2/c1-16-4-2-3-5-17(16)14-25-22-20(21(24)30)15-26-23(28-22)27-18-6-8-19(9-7-18)29-10-12-31-13-11-29/h2-9,15H,10-14H2,1H3,(H2,24,30)(H2,25,26,27,28).
What are the key properties of 4-[(2-methylphenyl)methylamino]-2-(4-morpholin-4-ylanilino)pyrimidine-5-carboxamide?
4-[(2-methylphenyl)methylamino]-2-(4-morpholin-4-ylanilino)pyrimidine-5-carboxamide has a molecular weight of 418.50 g/mol, XLogP of 3.08, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-methylphenyl)methylamino]-2-(4-morpholin-4-ylanilino)pyrimidine-5-carboxamide is sourced from PubChem (CID 44561517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).