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

C18H18BrN5OS — CID 3078851

IUPAC2-[2-[(3-bromo-2-pyridinyl)methylsulfanyl]ethylamino]-5-(pyridin-4-ylmethyl)-1H-pyrimidin-6-one
SMILESO=c1[nH]c(NCCSCc2ncccc2Br)ncc1Cc1ccncc1
InChIInChI=1S/C18H18BrN5OS/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)
InChIKeyMHYLRSCNIOCCDP-UHFFFAOYSA-N
MW432.35 g/mol
LogP3.26
Rot. Bonds8

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

2-[2-[(3-bromo-2-pyridinyl)methylsulfanyl]ethylamino]-5-(pyridin-4-ylmethyl)-1H-pyrimidin-6-one (PubChem CID 3078851) has the molecular formula C18H18BrN5OS and a molecular weight of 432.35 g/mol. Its IUPAC name is 2-[2-[(3-bromo-2-pyridinyl)methylsulfanyl]ethylamino]-5-(pyridin-4-ylmethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[2-[(3-bromo-2-pyridinyl)methylsulfanyl]ethylamino]-5-(pyridin-4-ylmethyl)-1H-pyrimidin-6-one
PubChem CID3078851
Molecular FormulaC18H18BrN5OS
Molecular Weight432.35 g/mol
Exact Mass431.04
IUPAC Name2-[2-[(3-bromo-2-pyridinyl)methylsulfanyl]ethylamino]-5-(pyridin-4-ylmethyl)-1H-pyrimidin-6-one
SMILESO=c1[nH]c(NCCSCc2ncccc2Br)ncc1Cc1ccncc1
InChIInChI=1S/C18H18BrN5OS/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)
InChIKeyMHYLRSCNIOCCDP-UHFFFAOYSA-N
XLogP3.26
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.35
LogP ≤ 53.26
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?
The IUPAC name of 2-[2-[(3-bromo-2-pyridinyl)methylsulfanyl]ethylamino]-5-(pyridin-4-ylmethyl)-1H-pyrimidin-6-one (CID 3078851) is 2-[2-[(3-bromo-2-pyridinyl)methylsulfanyl]ethylamino]-5-(pyridin-4-ylmethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[2-[(3-bromo-2-pyridinyl)methylsulfanyl]ethylamino]-5-(pyridin-4-ylmethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 2-[2-[(3-bromo-2-pyridinyl)methylsulfanyl]ethylamino]-5-(pyridin-4-ylmethyl)-1H-pyrimidin-6-one is 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?
The InChIKey is MHYLRSCNIOCCDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrN5OS/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).
What are the key properties of 2-[2-[(3-bromo-2-pyridinyl)methylsulfanyl]ethylamino]-5-(pyridin-4-ylmethyl)-1H-pyrimidin-6-one?
2-[2-[(3-bromo-2-pyridinyl)methylsulfanyl]ethylamino]-5-(pyridin-4-ylmethyl)-1H-pyrimidin-6-one has a molecular weight of 432.35 g/mol, XLogP of 3.26, 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 is sourced from PubChem (CID 3078851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).