4-amino-2-[(3-amino-4-bromophenyl)methylsulfanyl]-1H-pyrimidin-6-one

C11H11BrN4OS — CID 136999058

IUPAC4-amino-2-[(3-amino-4-bromophenyl)methylsulfanyl]-1H-pyrimidin-6-one
SMILESNc1cc(=O)[nH]c(SCc2ccc(Br)c(N)c2)n1
InChIInChI=1S/C11H11BrN4OS/c12-7-2-1-6(3-8(7)13)5-18-11-15-9(14)4-10(17)16-11/h1-4H,5,13H2,(H3,14,15,16,17)
InChIKeySXXNJHJVCAOMJA-UHFFFAOYSA-N
MW327.21 g/mol
LogP1.99
Rot. Bonds3

About 4-amino-2-[(3-amino-4-bromophenyl)methylsulfanyl]-1H-pyrimidin-6-one

4-amino-2-[(3-amino-4-bromophenyl)methylsulfanyl]-1H-pyrimidin-6-one (PubChem CID 136999058) has the molecular formula C11H11BrN4OS and a molecular weight of 327.21 g/mol. Its IUPAC name is 4-amino-2-[(3-amino-4-bromophenyl)methylsulfanyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-amino-2-[(3-amino-4-bromophenyl)methylsulfanyl]-1H-pyrimidin-6-one
PubChem CID136999058
Molecular FormulaC11H11BrN4OS
Molecular Weight327.21 g/mol
Exact Mass325.98
IUPAC Name4-amino-2-[(3-amino-4-bromophenyl)methylsulfanyl]-1H-pyrimidin-6-one
SMILESNc1cc(=O)[nH]c(SCc2ccc(Br)c(N)c2)n1
InChIInChI=1S/C11H11BrN4OS/c12-7-2-1-6(3-8(7)13)5-18-11-15-9(14)4-10(17)16-11/h1-4H,5,13H2,(H3,14,15,16,17)
InChIKeySXXNJHJVCAOMJA-UHFFFAOYSA-N
XLogP1.99
TPSA97.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.21
LogP ≤ 51.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[(3-amino-4-bromophenyl)methylsulfanyl]-1H-pyrimidin-6-one?
The IUPAC name of 4-amino-2-[(3-amino-4-bromophenyl)methylsulfanyl]-1H-pyrimidin-6-one (CID 136999058) is 4-amino-2-[(3-amino-4-bromophenyl)methylsulfanyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 4-amino-2-[(3-amino-4-bromophenyl)methylsulfanyl]-1H-pyrimidin-6-one?
The canonical SMILES for 4-amino-2-[(3-amino-4-bromophenyl)methylsulfanyl]-1H-pyrimidin-6-one is Nc1cc(=O)[nH]c(SCc2ccc(Br)c(N)c2)n1.
What is the InChIKey of 4-amino-2-[(3-amino-4-bromophenyl)methylsulfanyl]-1H-pyrimidin-6-one?
The InChIKey is SXXNJHJVCAOMJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrN4OS/c12-7-2-1-6(3-8(7)13)5-18-11-15-9(14)4-10(17)16-11/h1-4H,5,13H2,(H3,14,15,16,17).
What are the key properties of 4-amino-2-[(3-amino-4-bromophenyl)methylsulfanyl]-1H-pyrimidin-6-one?
4-amino-2-[(3-amino-4-bromophenyl)methylsulfanyl]-1H-pyrimidin-6-one has a molecular weight of 327.21 g/mol, XLogP of 1.99, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[(3-amino-4-bromophenyl)methylsulfanyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 136999058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).