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

C22H25N7O2 — CID 23071571

IUPAC4-[(2-aminophenyl)methylamino]-2-(4-morpholin-4-ylanilino)pyrimidine-5-carboxamide
SMILESNC(=O)c1cnc(Nc2ccc(N3CCOCC3)cc2)nc1NCc1ccccc1N
InChIInChI=1S/C22H25N7O2/c23-19-4-2-1-3-15(19)13-25-21-18(20(24)30)14-26-22(28-21)27-16-5-7-17(8-6-16)29-9-11-31-12-10-29/h1-8,14H,9-13,23H2,(H2,24,30)(H2,25,26,27,28)
InChIKeyFCVUNCXKTCZMGX-UHFFFAOYSA-N
MW419.49 g/mol
LogP2.35
Rot. Bonds7

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

4-[(2-aminophenyl)methylamino]-2-(4-morpholin-4-ylanilino)pyrimidine-5-carboxamide (PubChem CID 23071571) has the molecular formula C22H25N7O2 and a molecular weight of 419.49 g/mol. Its IUPAC name is 4-[(2-aminophenyl)methylamino]-2-(4-morpholin-4-ylanilino)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-[(2-aminophenyl)methylamino]-2-(4-morpholin-4-ylanilino)pyrimidine-5-carboxamide
PubChem CID23071571
Molecular FormulaC22H25N7O2
Molecular Weight419.49 g/mol
Exact Mass419.21
IUPAC Name4-[(2-aminophenyl)methylamino]-2-(4-morpholin-4-ylanilino)pyrimidine-5-carboxamide
SMILESNC(=O)c1cnc(Nc2ccc(N3CCOCC3)cc2)nc1NCc1ccccc1N
InChIInChI=1S/C22H25N7O2/c23-19-4-2-1-3-15(19)13-25-21-18(20(24)30)14-26-22(28-21)27-16-5-7-17(8-6-16)29-9-11-31-12-10-29/h1-8,14H,9-13,23H2,(H2,24,30)(H2,25,26,27,28)
InChIKeyFCVUNCXKTCZMGX-UHFFFAOYSA-N
XLogP2.35
TPSA131.42 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.49
LogP ≤ 52.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-aminophenyl)methylamino]-2-(4-morpholin-4-ylanilino)pyrimidine-5-carboxamide?
The IUPAC name of 4-[(2-aminophenyl)methylamino]-2-(4-morpholin-4-ylanilino)pyrimidine-5-carboxamide (CID 23071571) is 4-[(2-aminophenyl)methylamino]-2-(4-morpholin-4-ylanilino)pyrimidine-5-carboxamide.
What is the SMILES notation for 4-[(2-aminophenyl)methylamino]-2-(4-morpholin-4-ylanilino)pyrimidine-5-carboxamide?
The canonical SMILES for 4-[(2-aminophenyl)methylamino]-2-(4-morpholin-4-ylanilino)pyrimidine-5-carboxamide is NC(=O)c1cnc(Nc2ccc(N3CCOCC3)cc2)nc1NCc1ccccc1N.
What is the InChIKey of 4-[(2-aminophenyl)methylamino]-2-(4-morpholin-4-ylanilino)pyrimidine-5-carboxamide?
The InChIKey is FCVUNCXKTCZMGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N7O2/c23-19-4-2-1-3-15(19)13-25-21-18(20(24)30)14-26-22(28-21)27-16-5-7-17(8-6-16)29-9-11-31-12-10-29/h1-8,14H,9-13,23H2,(H2,24,30)(H2,25,26,27,28).
What are the key properties of 4-[(2-aminophenyl)methylamino]-2-(4-morpholin-4-ylanilino)pyrimidine-5-carboxamide?
4-[(2-aminophenyl)methylamino]-2-(4-morpholin-4-ylanilino)pyrimidine-5-carboxamide has a molecular weight of 419.49 g/mol, XLogP of 2.35, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-aminophenyl)methylamino]-2-(4-morpholin-4-ylanilino)pyrimidine-5-carboxamide is sourced from PubChem (CID 23071571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).