5-bromo-2-[(2-chloro-6-fluorophenyl)methyl]-6-cyclopropyl-1H-pyrimidine-4-thione

C14H11BrClFN2S — CID 106480443

IUPAC5-bromo-2-[(2-chloro-6-fluorophenyl)methyl]-6-cyclopropyl-1H-pyrimidine-4-thione
SMILESFc1cccc(Cl)c1Cc1nc(=S)c(Br)c(C2CC2)[nH]1
InChIInChI=1S/C14H11BrClFN2S/c15-12-13(7-4-5-7)18-11(19-14(12)20)6-8-9(16)2-1-3-10(8)17/h1-3,7H,4-6H2,(H,18,19,20)
InChIKeyUVQJAKAVZAGCEJ-UHFFFAOYSA-N
MW373.68 g/mol
LogP5.16
Rot. Bonds3

About 5-bromo-2-[(2-chloro-6-fluorophenyl)methyl]-6-cyclopropyl-1H-pyrimidine-4-thione

5-bromo-2-[(2-chloro-6-fluorophenyl)methyl]-6-cyclopropyl-1H-pyrimidine-4-thione (PubChem CID 106480443) has the molecular formula C14H11BrClFN2S and a molecular weight of 373.68 g/mol. Its IUPAC name is 5-bromo-2-[(2-chloro-6-fluorophenyl)methyl]-6-cyclopropyl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name5-bromo-2-[(2-chloro-6-fluorophenyl)methyl]-6-cyclopropyl-1H-pyrimidine-4-thione
PubChem CID106480443
Molecular FormulaC14H11BrClFN2S
Molecular Weight373.68 g/mol
Exact Mass371.95
IUPAC Name5-bromo-2-[(2-chloro-6-fluorophenyl)methyl]-6-cyclopropyl-1H-pyrimidine-4-thione
SMILESFc1cccc(Cl)c1Cc1nc(=S)c(Br)c(C2CC2)[nH]1
InChIInChI=1S/C14H11BrClFN2S/c15-12-13(7-4-5-7)18-11(19-14(12)20)6-8-9(16)2-1-3-10(8)17/h1-3,7H,4-6H2,(H,18,19,20)
InChIKeyUVQJAKAVZAGCEJ-UHFFFAOYSA-N
XLogP5.16
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.68
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[(2-chloro-6-fluorophenyl)methyl]-5,6,7,8-tetrahydro-1H-quinazoline-4-thione
CID 106477261
5-bromo-2-[(2-bromophenyl)methyl]-6-cyclopropyl-1H-pyrimidine-4-thione
CID 106480483
2-[(2-chloro-6-fluorophenyl)methyl]-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-4-thione
CID 106482820
5-bromo-2-[(2-chloro-6-fluorophenyl)methyl]-4-hydroxy-1H-pyrimidin-6-one
CID 66284565
5-bromo-6-tert-butyl-2-[(2,6-dichlorophenyl)methyl]-1H-pyrimidine-4-thione
CID 106479609
5-bromo-2-[(2,6-dichlorophenyl)methyl]-6-(methoxymethyl)-1H-pyrimidine-4-thione
CID 106480618
4-chloro-2-[(2-chloro-6-fluorophenyl)methyl]-1H-benzimidazole
CID 64724734
6-cyclopropyl-2-[(2,6-dichlorophenyl)methyl]-1H-pyrimidine-4-thione
CID 106478452
2-[(2-chloro-6-fluorophenyl)methyl]-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one
CID 135975205
4-chloro-2-[(2-chloro-6-fluorophenyl)methyl]-6-cyclopropyl-5-iodopyrimidine
CID 66293688
5-bromo-6-cyclopentyl-2-(phenylsulfanylmethyl)-1H-pyrimidine-4-thione
CID 106482141
2-[(2-chloro-6-fluorophenyl)methyl]-5-methyl-1H-imidazole-4-carboxylic acid
CID 82305221

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[(2-chloro-6-fluorophenyl)methyl]-6-cyclopropyl-1H-pyrimidine-4-thione?
The IUPAC name of 5-bromo-2-[(2-chloro-6-fluorophenyl)methyl]-6-cyclopropyl-1H-pyrimidine-4-thione (CID 106480443) is 5-bromo-2-[(2-chloro-6-fluorophenyl)methyl]-6-cyclopropyl-1H-pyrimidine-4-thione.
What is the SMILES notation for 5-bromo-2-[(2-chloro-6-fluorophenyl)methyl]-6-cyclopropyl-1H-pyrimidine-4-thione?
The canonical SMILES for 5-bromo-2-[(2-chloro-6-fluorophenyl)methyl]-6-cyclopropyl-1H-pyrimidine-4-thione is Fc1cccc(Cl)c1Cc1nc(=S)c(Br)c(C2CC2)[nH]1.
What is the InChIKey of 5-bromo-2-[(2-chloro-6-fluorophenyl)methyl]-6-cyclopropyl-1H-pyrimidine-4-thione?
The InChIKey is UVQJAKAVZAGCEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrClFN2S/c15-12-13(7-4-5-7)18-11(19-14(12)20)6-8-9(16)2-1-3-10(8)17/h1-3,7H,4-6H2,(H,18,19,20).
What are the key properties of 5-bromo-2-[(2-chloro-6-fluorophenyl)methyl]-6-cyclopropyl-1H-pyrimidine-4-thione?
5-bromo-2-[(2-chloro-6-fluorophenyl)methyl]-6-cyclopropyl-1H-pyrimidine-4-thione has a molecular weight of 373.68 g/mol, XLogP of 5.16, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[(2-chloro-6-fluorophenyl)methyl]-6-cyclopropyl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106480443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).