4-(3-bromo-5-methylanilino)-5-chloro-1H-pyrimidin-6-one

C11H9BrClN3O — CID 136890189

IUPAC4-(3-bromo-5-methylanilino)-5-chloro-1H-pyrimidin-6-one
SMILESCc1cc(Br)cc(Nc2nc[nH]c(=O)c2Cl)c1
InChIInChI=1S/C11H9BrClN3O/c1-6-2-7(12)4-8(3-6)16-10-9(13)11(17)15-5-14-10/h2-5H,1H3,(H2,14,15,16,17)
InChIKeyVIUINVRNUIOLPN-UHFFFAOYSA-N
MW314.57 g/mol
LogP3.24
Rot. Bonds2

About 4-(3-bromo-5-methylanilino)-5-chloro-1H-pyrimidin-6-one

4-(3-bromo-5-methylanilino)-5-chloro-1H-pyrimidin-6-one (PubChem CID 136890189) has the molecular formula C11H9BrClN3O and a molecular weight of 314.57 g/mol. Its IUPAC name is 4-(3-bromo-5-methylanilino)-5-chloro-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(3-bromo-5-methylanilino)-5-chloro-1H-pyrimidin-6-one
PubChem CID136890189
Molecular FormulaC11H9BrClN3O
Molecular Weight314.57 g/mol
Exact Mass312.96
IUPAC Name4-(3-bromo-5-methylanilino)-5-chloro-1H-pyrimidin-6-one
SMILESCc1cc(Br)cc(Nc2nc[nH]c(=O)c2Cl)c1
InChIInChI=1S/C11H9BrClN3O/c1-6-2-7(12)4-8(3-6)16-10-9(13)11(17)15-5-14-10/h2-5H,1H3,(H2,14,15,16,17)
InChIKeyVIUINVRNUIOLPN-UHFFFAOYSA-N
XLogP3.24
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.57
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-chloro-4-(3-methylanilino)-1H-pyrimidin-6-one
CID 136970384
5-chloro-4-(4-methoxy-3-methylanilino)-1H-pyrimidin-6-one
CID 136971055
5-chloro-4-(2-fluoro-5-methylanilino)-1H-pyrimidin-6-one
CID 136970408
5-chloro-4-(3-iodoanilino)-1H-pyrimidin-6-one
CID 136970545
5-chloro-4-(4-methyl-3-nitroanilino)-1H-pyrimidin-6-one
CID 136970951
5-chloro-4-(3-methylsulfanylanilino)-1H-pyrimidin-6-one
CID 136970486
5-chloro-4-(thiophen-3-ylamino)-1H-pyrimidin-6-one
CID 136971394
4-(2-bromoanilino)-5-chloro-1H-pyrimidin-6-one
CID 136970599
4-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)amino]benzene-1,2-dicarbonitrile
CID 136908803
4-(2-bromo-5-fluoroanilino)-5-chloro-1H-pyrimidin-6-one
CID 136734169
5-chloro-4-(2,4,5-trifluoroanilino)-1H-pyrimidin-6-one
CID 136971242
4-[3-(aminomethyl)anilino]-5-chloro-1H-pyrimidin-6-one
CID 136989796

Frequently Asked Questions

What is the IUPAC name of 4-(3-bromo-5-methylanilino)-5-chloro-1H-pyrimidin-6-one?
The IUPAC name of 4-(3-bromo-5-methylanilino)-5-chloro-1H-pyrimidin-6-one (CID 136890189) is 4-(3-bromo-5-methylanilino)-5-chloro-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(3-bromo-5-methylanilino)-5-chloro-1H-pyrimidin-6-one?
The canonical SMILES for 4-(3-bromo-5-methylanilino)-5-chloro-1H-pyrimidin-6-one is Cc1cc(Br)cc(Nc2nc[nH]c(=O)c2Cl)c1.
What is the InChIKey of 4-(3-bromo-5-methylanilino)-5-chloro-1H-pyrimidin-6-one?
The InChIKey is VIUINVRNUIOLPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrClN3O/c1-6-2-7(12)4-8(3-6)16-10-9(13)11(17)15-5-14-10/h2-5H,1H3,(H2,14,15,16,17).
What are the key properties of 4-(3-bromo-5-methylanilino)-5-chloro-1H-pyrimidin-6-one?
4-(3-bromo-5-methylanilino)-5-chloro-1H-pyrimidin-6-one has a molecular weight of 314.57 g/mol, XLogP of 3.24, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromo-5-methylanilino)-5-chloro-1H-pyrimidin-6-one is sourced from PubChem (CID 136890189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).