N-[2-[(3-bromo-5-chloro-2-hydroxyphenyl)methylamino]-2-oxoethyl]-5-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]pyridine-3-carboxamide

C19H19BrClFN6O3 — CID 142920747

About N-[2-[(3-bromo-5-chloro-2-hydroxyphenyl)methylamino]-2-oxoethyl]-5-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]pyridine-3-carboxamide

N-[2-[(3-bromo-5-chloro-2-hydroxyphenyl)methylamino]-2-oxoethyl]-5-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]pyridine-3-carboxamide (PubChem CID 142920747) has the molecular formula C19H19BrClFN6O3 and a molecular weight of 513.76 g/mol. Its IUPAC name is N-[2-[(3-bromo-5-chloro-2-hydroxyphenyl)methylamino]-2-oxoethyl]-5-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[2-[(3-bromo-5-chloro-2-hydroxyphenyl)methylamino]-2-oxoethyl]-5-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]pyridine-3-carboxamide
• PubChem CID: 142920747
• Molecular Formula: C19H19BrClFN6O3
• Molecular Weight: 513.76 g/mol
• Exact Mass: 512.04
• IUPAC Name: N-[2-[(3-bromo-5-chloro-2-hydroxyphenyl)methylamino]-2-oxoethyl]-5-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]pyridine-3-carboxamide
• SMILES: O=C(CNC(=O)c1cncc(NC2=NCC(F)CN2)c1)NCc1cc(Cl)cc(Br)c1O
• InChI: InChI=1S/C19H19BrClFN6O3/c20-15-3-12(21)1-10(17(15)30)5-24-16(29)9-25-18(31)11-2-14(8-23-4-11)28-19-26-6-13(22)7-27-19/h1-4,8,13,30H,5-7,9H2,(H,24,29)(H,25,31)(H2,26,27,28)
• InChIKey: NJSGIBWAQDZVRP-UHFFFAOYSA-N
• XLogP: 1.96
• TPSA: 127.74 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.76
LogP ≤ 5	1.96
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3-bromo-5-chloro-2-hydroxyphenyl)methylamino]-2-oxoethyl]-5-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]pyridine-3-carboxamide?

The IUPAC name of N-[2-[(3-bromo-5-chloro-2-hydroxyphenyl)methylamino]-2-oxoethyl]-5-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]pyridine-3-carboxamide (CID 142920747) is N-[2-[(3-bromo-5-chloro-2-hydroxyphenyl)methylamino]-2-oxoethyl]-5-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]pyridine-3-carboxamide.

What is the SMILES notation for N-[2-[(3-bromo-5-chloro-2-hydroxyphenyl)methylamino]-2-oxoethyl]-5-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]pyridine-3-carboxamide?

The canonical SMILES for N-[2-[(3-bromo-5-chloro-2-hydroxyphenyl)methylamino]-2-oxoethyl]-5-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]pyridine-3-carboxamide is O=C(CNC(=O)c1cncc(NC2=NCC(F)CN2)c1)NCc1cc(Cl)cc(Br)c1O.

What is the InChIKey of N-[2-[(3-bromo-5-chloro-2-hydroxyphenyl)methylamino]-2-oxoethyl]-5-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]pyridine-3-carboxamide?

The InChIKey is NJSGIBWAQDZVRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrClFN6O3/c20-15-3-12(21)1-10(17(15)30)5-24-16(29)9-25-18(31)11-2-14(8-23-4-11)28-19-26-6-13(22)7-27-19/h1-4,8,13,30H,5-7,9H2,(H,24,29)(H,25,31)(H2,26,27,28).

What are the key properties of N-[2-[(3-bromo-5-chloro-2-hydroxyphenyl)methylamino]-2-oxoethyl]-5-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]pyridine-3-carboxamide?

N-[2-[(3-bromo-5-chloro-2-hydroxyphenyl)methylamino]-2-oxoethyl]-5-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]pyridine-3-carboxamide has a molecular weight of 513.76 g/mol, XLogP of 1.96, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(3-bromo-5-chloro-2-hydroxyphenyl)methylamino]-2-oxoethyl]-5-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]pyridine-3-carboxamide is sourced from PubChem (CID 142920747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).