2-[(3-amino-2-bromophenyl)methylsulfanyl]-1H-pyrimidin-6-one

C11H10BrN3OS — CID 114048821

IUPAC2-[(3-amino-2-bromophenyl)methylsulfanyl]-1H-pyrimidin-6-one
SMILESNc1cccc(CSc2nccc(=O)[nH]2)c1Br
InChIInChI=1S/C11H10BrN3OS/c12-10-7(2-1-3-8(10)13)6-17-11-14-5-4-9(16)15-11/h1-5H,6,13H2,(H,14,15,16)
InChIKeyDEAXNUOYFKVZNV-UHFFFAOYSA-N
MW312.19 g/mol
LogP2.41
Rot. Bonds3

About 2-[(3-amino-2-bromophenyl)methylsulfanyl]-1H-pyrimidin-6-one

2-[(3-amino-2-bromophenyl)methylsulfanyl]-1H-pyrimidin-6-one (PubChem CID 114048821) has the molecular formula C11H10BrN3OS and a molecular weight of 312.19 g/mol. Its IUPAC name is 2-[(3-amino-2-bromophenyl)methylsulfanyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[(3-amino-2-bromophenyl)methylsulfanyl]-1H-pyrimidin-6-one
PubChem CID114048821
Molecular FormulaC11H10BrN3OS
Molecular Weight312.19 g/mol
Exact Mass310.97
IUPAC Name2-[(3-amino-2-bromophenyl)methylsulfanyl]-1H-pyrimidin-6-one
SMILESNc1cccc(CSc2nccc(=O)[nH]2)c1Br
InChIInChI=1S/C11H10BrN3OS/c12-10-7(2-1-3-8(10)13)6-17-11-14-5-4-9(16)15-11/h1-5H,6,13H2,(H,14,15,16)
InChIKeyDEAXNUOYFKVZNV-UHFFFAOYSA-N
XLogP2.41
TPSA71.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.19
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(3-amino-2-bromophenyl)methylsulfanyl]-4-propyl-1H-pyrimidin-6-one
CID 136729336
2-[(2-hydrazinyl-3-pyridinyl)methylsulfanyl]-1H-pyrimidin-6-one
CID 62464174
2-[(4-amino-1,3-benzoxazol-2-yl)methylsulfanyl]-1H-pyrimidin-6-one
CID 79999278
2-[(2-bromo-4-fluorophenyl)methylsulfanyl]-1H-pyrimidin-6-one
CID 60731037
2-[[2-(ethylamino)-3-pyridinyl]methylsulfanyl]-1H-pyrimidin-6-one
CID 62466779
2-(pyridin-2-ylmethylsulfanyl)-1H-pyrimidin-6-one
CID 19829479
3-bromo-4-[(6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]benzohydrazide
CID 102774932
2-[(4-chloro-2-pyridinyl)methylsulfanyl]-1H-pyrimidin-6-one
CID 79244812
3-[(6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]benzoic acid
CID 28914087
2-[(3-amino-5-bromo-4-pyridinyl)sulfanyl]-1H-pyrimidin-6-one
CID 103519154
2-bromo-3-[(3-bromophenyl)sulfanylmethyl]aniline
CID 114048830
4-fluoro-3-[(6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]benzohydrazide
CID 107459092

Frequently Asked Questions

What is the IUPAC name of 2-[(3-amino-2-bromophenyl)methylsulfanyl]-1H-pyrimidin-6-one?
The IUPAC name of 2-[(3-amino-2-bromophenyl)methylsulfanyl]-1H-pyrimidin-6-one (CID 114048821) is 2-[(3-amino-2-bromophenyl)methylsulfanyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[(3-amino-2-bromophenyl)methylsulfanyl]-1H-pyrimidin-6-one?
The canonical SMILES for 2-[(3-amino-2-bromophenyl)methylsulfanyl]-1H-pyrimidin-6-one is Nc1cccc(CSc2nccc(=O)[nH]2)c1Br.
What is the InChIKey of 2-[(3-amino-2-bromophenyl)methylsulfanyl]-1H-pyrimidin-6-one?
The InChIKey is DEAXNUOYFKVZNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrN3OS/c12-10-7(2-1-3-8(10)13)6-17-11-14-5-4-9(16)15-11/h1-5H,6,13H2,(H,14,15,16).
What are the key properties of 2-[(3-amino-2-bromophenyl)methylsulfanyl]-1H-pyrimidin-6-one?
2-[(3-amino-2-bromophenyl)methylsulfanyl]-1H-pyrimidin-6-one has a molecular weight of 312.19 g/mol, XLogP of 2.41, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-amino-2-bromophenyl)methylsulfanyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 114048821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).