1-[(2-amino-6-bromo-4-pyridinyl)methyl]-6-(4-chloro-6-methylpyridine-2-carbonyl)-5-propan-2-ylpyrimidine-2,4-dione

C20H19BrClN5O3 — CID 142691154

About 1-[(2-amino-6-bromo-4-pyridinyl)methyl]-6-(4-chloro-6-methylpyridine-2-carbonyl)-5-propan-2-ylpyrimidine-2,4-dione

1-[(2-amino-6-bromo-4-pyridinyl)methyl]-6-(4-chloro-6-methylpyridine-2-carbonyl)-5-propan-2-ylpyrimidine-2,4-dione (PubChem CID 142691154) has the molecular formula C20H19BrClN5O3 and a molecular weight of 492.76 g/mol. Its IUPAC name is 1-[(2-amino-6-bromo-4-pyridinyl)methyl]-6-(4-chloro-6-methylpyridine-2-carbonyl)-5-propan-2-ylpyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 1-[(2-amino-6-bromo-4-pyridinyl)methyl]-6-(4-chloro-6-methylpyridine-2-carbonyl)-5-propan-2-ylpyrimidine-2,4-dione
• PubChem CID: 142691154
• Molecular Formula: C20H19BrClN5O3
• Molecular Weight: 492.76 g/mol
• Exact Mass: 491.04
• IUPAC Name: 1-[(2-amino-6-bromo-4-pyridinyl)methyl]-6-(4-chloro-6-methylpyridine-2-carbonyl)-5-propan-2-ylpyrimidine-2,4-dione
• SMILES: Cc1cc(Cl)cc(C(=O)c2c(C(C)C)c(=O)[nH]c(=O)n2Cc2cc(N)nc(Br)c2)n1
• InChI: InChI=1S/C20H19BrClN5O3/c1-9(2)16-17(18(28)13-7-12(22)4-10(3)24-13)27(20(30)26-19(16)29)8-11-5-14(21)25-15(23)6-11/h4-7,9H,8H2,1-3H3,(H2,23,25)(H,26,29,30)
• InChIKey: XSRVZNFNPYQOTM-UHFFFAOYSA-N
• XLogP: 3.04
• TPSA: 123.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.76
LogP ≤ 5	3.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(2-amino-6-bromo-4-pyridinyl)methyl]-6-(4-chloro-6-methylpyridine-2-carbonyl)-5-propan-2-ylpyrimidine-2,4-dione?

The IUPAC name of 1-[(2-amino-6-bromo-4-pyridinyl)methyl]-6-(4-chloro-6-methylpyridine-2-carbonyl)-5-propan-2-ylpyrimidine-2,4-dione (CID 142691154) is 1-[(2-amino-6-bromo-4-pyridinyl)methyl]-6-(4-chloro-6-methylpyridine-2-carbonyl)-5-propan-2-ylpyrimidine-2,4-dione.

What is the SMILES notation for 1-[(2-amino-6-bromo-4-pyridinyl)methyl]-6-(4-chloro-6-methylpyridine-2-carbonyl)-5-propan-2-ylpyrimidine-2,4-dione?

The canonical SMILES for 1-[(2-amino-6-bromo-4-pyridinyl)methyl]-6-(4-chloro-6-methylpyridine-2-carbonyl)-5-propan-2-ylpyrimidine-2,4-dione is Cc1cc(Cl)cc(C(=O)c2c(C(C)C)c(=O)[nH]c(=O)n2Cc2cc(N)nc(Br)c2)n1.

What is the InChIKey of 1-[(2-amino-6-bromo-4-pyridinyl)methyl]-6-(4-chloro-6-methylpyridine-2-carbonyl)-5-propan-2-ylpyrimidine-2,4-dione?

The InChIKey is XSRVZNFNPYQOTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrClN5O3/c1-9(2)16-17(18(28)13-7-12(22)4-10(3)24-13)27(20(30)26-19(16)29)8-11-5-14(21)25-15(23)6-11/h4-7,9H,8H2,1-3H3,(H2,23,25)(H,26,29,30).

What are the key properties of 1-[(2-amino-6-bromo-4-pyridinyl)methyl]-6-(4-chloro-6-methylpyridine-2-carbonyl)-5-propan-2-ylpyrimidine-2,4-dione?

1-[(2-amino-6-bromo-4-pyridinyl)methyl]-6-(4-chloro-6-methylpyridine-2-carbonyl)-5-propan-2-ylpyrimidine-2,4-dione has a molecular weight of 492.76 g/mol, XLogP of 3.04, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2-amino-6-bromo-4-pyridinyl)methyl]-6-(4-chloro-6-methylpyridine-2-carbonyl)-5-propan-2-ylpyrimidine-2,4-dione is sourced from PubChem (CID 142691154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).