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

C23H26N6O3 — CID 44561019

IUPAC4-[(3-methoxyphenyl)methylamino]-2-(4-morpholin-4-ylanilino)pyrimidine-5-carboxamide
SMILESCOc1cccc(CNc2nc(Nc3ccc(N4CCOCC4)cc3)ncc2C(N)=O)c1
InChIInChI=1S/C23H26N6O3/c1-31-19-4-2-3-16(13-19)14-25-22-20(21(24)30)15-26-23(28-22)27-17-5-7-18(8-6-17)29-9-11-32-12-10-29/h2-8,13,15H,9-12,14H2,1H3,(H2,24,30)(H2,25,26,27,28)
InChIKeyOUMQWYRHLOZRNL-UHFFFAOYSA-N
MW434.50 g/mol
LogP2.78
Rot. Bonds8

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

4-[(3-methoxyphenyl)methylamino]-2-(4-morpholin-4-ylanilino)pyrimidine-5-carboxamide (PubChem CID 44561019) has the molecular formula C23H26N6O3 and a molecular weight of 434.50 g/mol. Its IUPAC name is 4-[(3-methoxyphenyl)methylamino]-2-(4-morpholin-4-ylanilino)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-[(3-methoxyphenyl)methylamino]-2-(4-morpholin-4-ylanilino)pyrimidine-5-carboxamide
PubChem CID44561019
Molecular FormulaC23H26N6O3
Molecular Weight434.50 g/mol
Exact Mass434.21
IUPAC Name4-[(3-methoxyphenyl)methylamino]-2-(4-morpholin-4-ylanilino)pyrimidine-5-carboxamide
SMILESCOc1cccc(CNc2nc(Nc3ccc(N4CCOCC4)cc3)ncc2C(N)=O)c1
InChIInChI=1S/C23H26N6O3/c1-31-19-4-2-3-16(13-19)14-25-22-20(21(24)30)15-26-23(28-22)27-17-5-7-18(8-6-17)29-9-11-32-12-10-29/h2-8,13,15H,9-12,14H2,1H3,(H2,24,30)(H2,25,26,27,28)
InChIKeyOUMQWYRHLOZRNL-UHFFFAOYSA-N
XLogP2.78
TPSA114.63 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.50
LogP ≤ 52.78
H-Bond Donors ≤ 53
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-methoxyphenyl)methylamino]-2-(4-morpholin-4-ylanilino)pyrimidine-5-carboxamide?
The IUPAC name of 4-[(3-methoxyphenyl)methylamino]-2-(4-morpholin-4-ylanilino)pyrimidine-5-carboxamide (CID 44561019) is 4-[(3-methoxyphenyl)methylamino]-2-(4-morpholin-4-ylanilino)pyrimidine-5-carboxamide.
What is the SMILES notation for 4-[(3-methoxyphenyl)methylamino]-2-(4-morpholin-4-ylanilino)pyrimidine-5-carboxamide?
The canonical SMILES for 4-[(3-methoxyphenyl)methylamino]-2-(4-morpholin-4-ylanilino)pyrimidine-5-carboxamide is COc1cccc(CNc2nc(Nc3ccc(N4CCOCC4)cc3)ncc2C(N)=O)c1.
What is the InChIKey of 4-[(3-methoxyphenyl)methylamino]-2-(4-morpholin-4-ylanilino)pyrimidine-5-carboxamide?
The InChIKey is OUMQWYRHLOZRNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N6O3/c1-31-19-4-2-3-16(13-19)14-25-22-20(21(24)30)15-26-23(28-22)27-17-5-7-18(8-6-17)29-9-11-32-12-10-29/h2-8,13,15H,9-12,14H2,1H3,(H2,24,30)(H2,25,26,27,28).
What are the key properties of 4-[(3-methoxyphenyl)methylamino]-2-(4-morpholin-4-ylanilino)pyrimidine-5-carboxamide?
4-[(3-methoxyphenyl)methylamino]-2-(4-morpholin-4-ylanilino)pyrimidine-5-carboxamide has a molecular weight of 434.50 g/mol, XLogP of 2.78, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-methoxyphenyl)methylamino]-2-(4-morpholin-4-ylanilino)pyrimidine-5-carboxamide is sourced from PubChem (CID 44561019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).