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

C22H24N6O3 — CID 44561062

IUPAC4-[(3-hydroxyphenyl)methylamino]-2-(4-morpholin-4-ylanilino)pyrimidine-5-carboxamide
SMILESNC(=O)c1cnc(Nc2ccc(N3CCOCC3)cc2)nc1NCc1cccc(O)c1
InChIInChI=1S/C22H24N6O3/c23-20(30)19-14-25-22(27-21(19)24-13-15-2-1-3-18(29)12-15)26-16-4-6-17(7-5-16)28-8-10-31-11-9-28/h1-7,12,14,29H,8-11,13H2,(H2,23,30)(H2,24,25,26,27)
InChIKeyFFCAGYVPNAXNJR-UHFFFAOYSA-N
MW420.47 g/mol
LogP2.47
Rot. Bonds7

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

4-[(3-hydroxyphenyl)methylamino]-2-(4-morpholin-4-ylanilino)pyrimidine-5-carboxamide (PubChem CID 44561062) has the molecular formula C22H24N6O3 and a molecular weight of 420.47 g/mol. Its IUPAC name is 4-[(3-hydroxyphenyl)methylamino]-2-(4-morpholin-4-ylanilino)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-[(3-hydroxyphenyl)methylamino]-2-(4-morpholin-4-ylanilino)pyrimidine-5-carboxamide
PubChem CID44561062
Molecular FormulaC22H24N6O3
Molecular Weight420.47 g/mol
Exact Mass420.19
IUPAC Name4-[(3-hydroxyphenyl)methylamino]-2-(4-morpholin-4-ylanilino)pyrimidine-5-carboxamide
SMILESNC(=O)c1cnc(Nc2ccc(N3CCOCC3)cc2)nc1NCc1cccc(O)c1
InChIInChI=1S/C22H24N6O3/c23-20(30)19-14-25-22(27-21(19)24-13-15-2-1-3-18(29)12-15)26-16-4-6-17(7-5-16)28-8-10-31-11-9-28/h1-7,12,14,29H,8-11,13H2,(H2,23,30)(H2,24,25,26,27)
InChIKeyFFCAGYVPNAXNJR-UHFFFAOYSA-N
XLogP2.47
TPSA125.63 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.47
LogP ≤ 52.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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-hydroxyphenyl)methylamino]-2-(4-morpholin-4-ylanilino)pyrimidine-5-carboxamide?
The IUPAC name of 4-[(3-hydroxyphenyl)methylamino]-2-(4-morpholin-4-ylanilino)pyrimidine-5-carboxamide (CID 44561062) is 4-[(3-hydroxyphenyl)methylamino]-2-(4-morpholin-4-ylanilino)pyrimidine-5-carboxamide.
What is the SMILES notation for 4-[(3-hydroxyphenyl)methylamino]-2-(4-morpholin-4-ylanilino)pyrimidine-5-carboxamide?
The canonical SMILES for 4-[(3-hydroxyphenyl)methylamino]-2-(4-morpholin-4-ylanilino)pyrimidine-5-carboxamide is NC(=O)c1cnc(Nc2ccc(N3CCOCC3)cc2)nc1NCc1cccc(O)c1.
What is the InChIKey of 4-[(3-hydroxyphenyl)methylamino]-2-(4-morpholin-4-ylanilino)pyrimidine-5-carboxamide?
The InChIKey is FFCAGYVPNAXNJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6O3/c23-20(30)19-14-25-22(27-21(19)24-13-15-2-1-3-18(29)12-15)26-16-4-6-17(7-5-16)28-8-10-31-11-9-28/h1-7,12,14,29H,8-11,13H2,(H2,23,30)(H2,24,25,26,27).
What are the key properties of 4-[(3-hydroxyphenyl)methylamino]-2-(4-morpholin-4-ylanilino)pyrimidine-5-carboxamide?
4-[(3-hydroxyphenyl)methylamino]-2-(4-morpholin-4-ylanilino)pyrimidine-5-carboxamide has a molecular weight of 420.47 g/mol, XLogP of 2.47, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-hydroxyphenyl)methylamino]-2-(4-morpholin-4-ylanilino)pyrimidine-5-carboxamide is sourced from PubChem (CID 44561062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).