2-[2-[(3-bromo-2-pyridinyl)methylsulfanyl]ethylamino]-5-(pyridin-4-ylmethyl)-1H-pyrimidin-6-one;trihydrobromide

C18H21Br4N5OS — CID 3078850

IUPAC2-[2-[(3-bromo-2-pyridinyl)methylsulfanyl]ethylamino]-5-(pyridin-4-ylmethyl)-1H-pyrimidin-6-one;trihydrobromide
SMILESBr.Br.Br.O=c1[nH]c(NCCSCc2ncccc2Br)ncc1Cc1ccncc1
InChIInChI=1S/C18H18BrN5OS.3BrH/c19-15-2-1-5-21-16(15)12-26-9-8-22-18-23-11-14(17(25)24-18)10-13-3-6-20-7-4-13;;;/h1-7,11H,8-10,12H2,(H2,22,23,24,25);3*1H
InChIKeyNVVUJTGEJXRCHG-UHFFFAOYSA-N
MW675.08 g/mol
LogP4.99
Rot. Bonds8

About 2-[2-[(3-bromo-2-pyridinyl)methylsulfanyl]ethylamino]-5-(pyridin-4-ylmethyl)-1H-pyrimidin-6-one;trihydrobromide

2-[2-[(3-bromo-2-pyridinyl)methylsulfanyl]ethylamino]-5-(pyridin-4-ylmethyl)-1H-pyrimidin-6-one;trihydrobromide (PubChem CID 3078850) has the molecular formula C18H21Br4N5OS and a molecular weight of 675.08 g/mol. Its IUPAC name is 2-[2-[(3-bromo-2-pyridinyl)methylsulfanyl]ethylamino]-5-(pyridin-4-ylmethyl)-1H-pyrimidin-6-one;trihydrobromide.

Molecular Properties

Compound Name2-[2-[(3-bromo-2-pyridinyl)methylsulfanyl]ethylamino]-5-(pyridin-4-ylmethyl)-1H-pyrimidin-6-one;trihydrobromide
PubChem CID3078850
Molecular FormulaC18H21Br4N5OS
Molecular Weight675.08 g/mol
Exact Mass670.82
IUPAC Name2-[2-[(3-bromo-2-pyridinyl)methylsulfanyl]ethylamino]-5-(pyridin-4-ylmethyl)-1H-pyrimidin-6-one;trihydrobromide
SMILESBr.Br.Br.O=c1[nH]c(NCCSCc2ncccc2Br)ncc1Cc1ccncc1
InChIInChI=1S/C18H18BrN5OS.3BrH/c19-15-2-1-5-21-16(15)12-26-9-8-22-18-23-11-14(17(25)24-18)10-13-3-6-20-7-4-13;;;/h1-7,11H,8-10,12H2,(H2,22,23,24,25);3*1H
InChIKeyNVVUJTGEJXRCHG-UHFFFAOYSA-N
XLogP4.99
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500675.08
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3-bromo-2-pyridinyl)methylsulfanyl]ethylamino]-5-(pyridin-4-ylmethyl)-1H-pyrimidin-6-one;trihydrobromide?
The IUPAC name of 2-[2-[(3-bromo-2-pyridinyl)methylsulfanyl]ethylamino]-5-(pyridin-4-ylmethyl)-1H-pyrimidin-6-one;trihydrobromide (CID 3078850) is 2-[2-[(3-bromo-2-pyridinyl)methylsulfanyl]ethylamino]-5-(pyridin-4-ylmethyl)-1H-pyrimidin-6-one;trihydrobromide.
What is the SMILES notation for 2-[2-[(3-bromo-2-pyridinyl)methylsulfanyl]ethylamino]-5-(pyridin-4-ylmethyl)-1H-pyrimidin-6-one;trihydrobromide?
The canonical SMILES for 2-[2-[(3-bromo-2-pyridinyl)methylsulfanyl]ethylamino]-5-(pyridin-4-ylmethyl)-1H-pyrimidin-6-one;trihydrobromide is Br.Br.Br.O=c1[nH]c(NCCSCc2ncccc2Br)ncc1Cc1ccncc1.
What is the InChIKey of 2-[2-[(3-bromo-2-pyridinyl)methylsulfanyl]ethylamino]-5-(pyridin-4-ylmethyl)-1H-pyrimidin-6-one;trihydrobromide?
The InChIKey is NVVUJTGEJXRCHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrN5OS.3BrH/c19-15-2-1-5-21-16(15)12-26-9-8-22-18-23-11-14(17(25)24-18)10-13-3-6-20-7-4-13;;;/h1-7,11H,8-10,12H2,(H2,22,23,24,25);3*1H.
What are the key properties of 2-[2-[(3-bromo-2-pyridinyl)methylsulfanyl]ethylamino]-5-(pyridin-4-ylmethyl)-1H-pyrimidin-6-one;trihydrobromide?
2-[2-[(3-bromo-2-pyridinyl)methylsulfanyl]ethylamino]-5-(pyridin-4-ylmethyl)-1H-pyrimidin-6-one;trihydrobromide has a molecular weight of 675.08 g/mol, XLogP of 4.99, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(3-bromo-2-pyridinyl)methylsulfanyl]ethylamino]-5-(pyridin-4-ylmethyl)-1H-pyrimidin-6-one;trihydrobromide is sourced from PubChem (CID 3078850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).